Analysis of trend in hydro-meteorological variables is extremely important for improving water resources planning and management. This study examines trend in monthly rainfall and temperature using the recently developed Innovative Trend Analysis Method (ITAM) and Mann-Kendall (M-K) with Sen’s slope test. Record of precipitation and temperature data was obtained from the International Institute of Tropical Agriculture (IITA) in Ibadan, Nigeria for the period of 1973-2018. The precipitation trend during the period of 45years has been analyzed using the ITAM and M-K test. Most of the results obtained from these two methods for detecting trend are found to be matching. The result of this study shown that precipitation for the month of February, March, April, May, June, July, August and September indicated an increasing trend with the rate of 0.01, 0.01, 0.004, 0.025, 0.063, 0.028, 0.006 and 0.061 mm / year respectively. A significant increasing trend was shown in June and September at 1% and 10% significance level. The result of temperature obtained over the study area shown that almost all the months indicated increasing trend. The month of February, April, May and November shown an increasing trend at 10% significance level.
水文气象变量变化趋势分析对提高水资源规划管理水平具有重要意义。本研究使用最近开发的创新趋势分析方法(ITAM)和Mann-Kendall (M-K)与Sen 's斜率检验来检验月降雨量和温度的趋势。1973年至2018年期间的降水和温度数据记录来自尼日利亚伊巴丹的国际热带农业研究所(IITA)。利用ITAM和M-K检验对45 a降水趋势进行了分析。结果表明，这两种方法的趋势检测结果基本一致。结果表明:2月、3月、4月、5月、6月、7月、8月和9月降水量呈增加趋势，增幅分别为0.01、0.01、0.004、0.025、0.063、0.028、0.006和0.061 mm /年;6月和9月呈显著上升趋势，显著水平分别为1%和10%。研究区气温变化的结果表明，几乎所有月份都有上升趋势。2月、4月、5月和11月呈10%显著水平的增加趋势。
{"title":"Innovative trend analysis of hydro-meteorological variables in Ibadan, Nigeria","authors":"M. O. Ahmed, K. Ogedengbe, N. Lawal","doi":"10.4314/jfas.v14i1.15","DOIUrl":"https://doi.org/10.4314/jfas.v14i1.15","url":null,"abstract":"Analysis of trend in hydro-meteorological variables is extremely important for improving water resources planning and management. This study examines trend in monthly rainfall and temperature using the recently developed Innovative Trend Analysis Method (ITAM) and Mann-Kendall (M-K) with Sen’s slope test. Record of precipitation and temperature data was obtained from the International Institute of Tropical Agriculture (IITA) in Ibadan, Nigeria for the period of 1973-2018. The precipitation trend during the period of 45years has been analyzed using the ITAM and M-K test. Most of the results obtained from these two methods for detecting trend are found to be matching. The result of this study shown that precipitation for the month of February, March, April, May, June, July, August and September indicated an increasing trend with the rate of 0.01, 0.01, 0.004, 0.025, 0.063, 0.028, 0.006 and 0.061 mm / year respectively. A significant increasing trend was shown in June and September at 1% and 10% significance level. The result of temperature obtained over the study area shown that almost all the months indicated increasing trend. The month of February, April, May and November shown an increasing trend at 10% significance level. ","PeriodicalId":15885,"journal":{"name":"Journal of Fundamental and Applied Sciences","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48832849","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This paper analyzes the influence of viscosity and impeller rotation speed in the calculation of the flow and in the theoretical prediction of the performance of a centrifugal pump impeller. The evaluation of the viscous effects allows the prediction of the frictional losses of the impeller and a more correct evaluation of the operating characteristics than can be obtained with a perfect fluid. The viscosity modifies the values of the velocity distribution in the channels of the impeller and the deviation of the flow at the exit of the blade. The experiments were carried out with mineral oils of different viscosities varying between 96.10-3 Pa.s and 520.10-3 Pa.s and which are represented by a perfectly newtonian behavior.
{"title":"Experimental study of the flow of viscous Newtonian fluids in a centrifugal pump","authors":"S. Youcefi, A. Youcefi","doi":"10.4314/jfas.1233","DOIUrl":"https://doi.org/10.4314/jfas.1233","url":null,"abstract":"This paper analyzes the influence of viscosity and impeller rotation speed in the calculation of the flow and in the theoretical prediction of the performance of a centrifugal pump impeller. The evaluation of the viscous effects allows the prediction of the frictional losses of the impeller and a more correct evaluation of the operating characteristics than can be obtained with a perfect fluid. The viscosity modifies the values of the velocity distribution in the channels of the impeller and the deviation of the flow at the exit of the blade. The experiments were carried out with mineral oils of different viscosities varying between 96.10-3 Pa.s and 520.10-3 Pa.s and which are represented by a perfectly newtonian behavior.","PeriodicalId":15885,"journal":{"name":"Journal of Fundamental and Applied Sciences","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42406192","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Landsat 8 OLI data, Aeromagnetic data, and Radial Vertical Electrical Sounding (RVES) survey data were integrated to map lithology, delineate structures and their trends, and delineate possible mineralized zones in the area. Landsat 8 OLI data yielded a color composite image, and surface lineaments map of the area. The aeromagnetic maps were utilized to map lithology, and subsurface structures. A radial survey confirmed the fractures derived from the structural maps. Results classified the area into three geological units viz: migmatite, banded gneiss, and quartzite. The banded gneiss is the most deformed and contains series of structures that are significant for mineral and groundwater explorations. Clay alteration is the most dominant in the area, followed by iron oxide alterations. Lineament alignments are N-S, NNW-SSE, NNE-SSW, NE-SW, and E-W directions.
{"title":"Integration of remote sensing and geophysical methods for structural and lithological mapping in a part of Precambrian Basement Rocks, northern Nigeria","authors":"S. Olatunji","doi":"10.4314/jfas.v14i1.9","DOIUrl":"https://doi.org/10.4314/jfas.v14i1.9","url":null,"abstract":"Landsat 8 OLI data, Aeromagnetic data, and Radial Vertical Electrical Sounding (RVES) survey data were integrated to map lithology, delineate structures and their trends, and delineate possible mineralized zones in the area. Landsat 8 OLI data yielded a color composite image, and surface lineaments map of the area. The aeromagnetic maps were utilized to map lithology, and subsurface structures. A radial survey confirmed the fractures derived from the structural maps. Results classified the area into three geological units viz: migmatite, banded gneiss, and quartzite. The banded gneiss is the most deformed and contains series of structures that are significant for mineral and groundwater explorations. Clay alteration is the most dominant in the area, followed by iron oxide alterations. Lineament alignments are N-S, NNW-SSE, NNE-SSW, NE-SW, and E-W directions.","PeriodicalId":15885,"journal":{"name":"Journal of Fundamental and Applied Sciences","volume":"64 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135752265","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The compound bisbenzothiazolium hexacholoridostannate(II) dihydrate was obtained and structurally characterized by single-crystal X-ray diffraction techniques. The ionic compound crystallizes in the triclinic, space group P-1. The environment of the Sn ion is octahedral slightly deformed. Supramolecular architecture involves C—H…O, C—H…Cl and N—H…O hydrogen bonds and featuring p–p stacking interactions link the molecules into a three-dimensional network. Hirshfeld analysis was performed to show the intermolecular interactions in the crystal structure.
{"title":"Crystal structure and Hirshfeld analysis of (C","authors":"Oussama Chebout, M. Boudraa, H. Merazig","doi":"10.4314/jfas.1237","DOIUrl":"https://doi.org/10.4314/jfas.1237","url":null,"abstract":"The compound bisbenzothiazolium hexacholoridostannate(II) dihydrate was obtained and structurally characterized by single-crystal X-ray diffraction techniques. The ionic compound crystallizes in the triclinic, space group P-1. The environment of the Sn ion is octahedral slightly deformed. Supramolecular architecture involves C—H…O, C—H…Cl and N—H…O hydrogen bonds and featuring p–p stacking interactions link the molecules into a three-dimensional network. Hirshfeld analysis was performed to show the intermolecular interactions in the crystal structure.","PeriodicalId":15885,"journal":{"name":"Journal of Fundamental and Applied Sciences","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43007069","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
K. O. Suleman, L. A. Sunmonu, G. A. Àlàgbé, A. L. Sheu, Suliat Kemi Rasaq
Ten-year (2009-2018) monthly rainfall data was obtained from the Nigerian Meteorological Agency (NIMET). The data was processed and analysed using OriginPro 8.5 software. Statistical tools such as standard deviation and Coefficient of Variation (CV) were used for data presentation while analyses were done using the Mann-Kendall and Sen’s slope of linear regression to examine variations across the months and years. Results revealed higher values around July and September while lower values were recorded around December and January. Seasonal variability shows a remarkable increasing trend with the exception of post-wet which recorded an insignificant downward trend. The Mann-Kendall and Sen’s slope estimator analyses revealed both downward and upward trends in rainfall the study period and the changes are strongly marked for certain years and less for others. This result would contribute significantly to the effective management and sustainable development of the social economic activities which are heavily rain-dependent, within the study area.
{"title":"Decadal analysis of temporal variability in rainfall trends in Ogbomosho","authors":"K. O. Suleman, L. A. Sunmonu, G. A. Àlàgbé, A. L. Sheu, Suliat Kemi Rasaq","doi":"10.4314/jfas.1214","DOIUrl":"https://doi.org/10.4314/jfas.1214","url":null,"abstract":"Ten-year (2009-2018) monthly rainfall data was obtained from the Nigerian Meteorological Agency (NIMET). The data was processed and analysed using OriginPro 8.5 software. Statistical tools such as standard deviation and Coefficient of Variation (CV) were used for data presentation while analyses were done using the Mann-Kendall and Sen’s slope of linear regression to examine variations across the months and years. Results revealed higher values around July and September while lower values were recorded around December and January. Seasonal variability shows a remarkable increasing trend with the exception of post-wet which recorded an insignificant downward trend. The Mann-Kendall and Sen’s slope estimator analyses revealed both downward and upward trends in rainfall the study period and the changes are strongly marked for certain years and less for others. This result would contribute significantly to the effective management and sustainable development of the social economic activities which are heavily rain-dependent, within the study area.","PeriodicalId":15885,"journal":{"name":"Journal of Fundamental and Applied Sciences","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49360032","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Knowing the recent evolution and variability of the climate in arid and semi-arid regions is a necessity to anticipate what the consequences on the environments and societies of these regions could be, and thus define sustainable adaptation policies. In this modest work we studied the evolution of rainfall in an arid region. Thus, a good knowledge of the rainfall distribution both in time and in space, is essential to identify on the one hand the critical periods of drought to which the crops are exposed and on the other hand the favorable zones and the zones unfavorable. In this perspective, we have contributed to study the essential element of the balance which is the precipitations by using the statistical treatment and the analysis of the indices of dryness, also we adopted a methodology which is characterized by the Collection of the pluviometric data and creation from a computer database. The calculation of the indices for the different stations reveals the existence of two distinct wet and dry periods. Drought years are more notable as they can set in for 4 years. There is a decrease in rainfall during this study period but it is also interrupted by other years of high rainfall in certain regions such as El Kheiter and Mecheria. It is as if the further south you go, the more the drought impact is present.
{"title":"Statistical study and analysis of annual rainfall in the Naama region (Algeria)","authors":"A. Boualem","doi":"10.4314/jfas.1250","DOIUrl":"https://doi.org/10.4314/jfas.1250","url":null,"abstract":"Knowing the recent evolution and variability of the climate in arid and semi-arid regions is a necessity to anticipate what the consequences on the environments and societies of these regions could be, and thus define sustainable adaptation policies. In this modest work we studied the evolution of rainfall in an arid region. Thus, a good knowledge of the rainfall distribution both in time and in space, is essential to identify on the one hand the critical periods of drought to which the crops are exposed and on the other hand the favorable zones and the zones unfavorable. In this perspective, we have contributed to study the essential element of the balance which is the precipitations by using the statistical treatment and the analysis of the indices of dryness, also we adopted a methodology which is characterized by the Collection of the pluviometric data and creation from a computer database. \u0000The calculation of the indices for the different stations reveals the existence of two distinct wet and dry periods. Drought years are more notable as they can set in for 4 years. There is a decrease in rainfall during this study period but it is also interrupted by other years of high rainfall in certain regions such as El Kheiter and Mecheria. It is as if the further south you go, the more the drought impact is present.","PeriodicalId":15885,"journal":{"name":"Journal of Fundamental and Applied Sciences","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42358280","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
I. Kerrouche, M. Bendjaballah, W. Abdelaziz, K. Bazri, M. L. Behouhou, R. Ghdabna, G. Ouahrani
The objective of our work is to study the influence of the contribution of Fragmented Rameal Wood (BRF) and cattle manure on the density of microscopic fungi and the density of mites and springtails of a limono-sandy soil in Constantine (Algeria). A 100 m² parcel is subdivided into 15 plots of 2 m² each with 5 different plots where we determined the species of microscopic fungi and their density during March, April, May, June and November 2014. Thus, the density of springtails and mites was monitored monthly from March 2014 to January 2015. The results obtained show that the contribution of BRF or BRF mixture to cattle manure have a beneficial effect on the evolution of the density of microscopic fungi and the density of springtails and mites in the amended plots compared to the unamended plots.
{"title":"Study of the influence of the contribution of fragmented rameal wood and manure on the density of microscopic fungi and the density of mites and collemboles of a sandy loam soil in Constantine (Algeria)","authors":"I. Kerrouche, M. Bendjaballah, W. Abdelaziz, K. Bazri, M. L. Behouhou, R. Ghdabna, G. Ouahrani","doi":"10.4314/jfas.v14i1.14","DOIUrl":"https://doi.org/10.4314/jfas.v14i1.14","url":null,"abstract":"The objective of our work is to study the influence of the contribution of Fragmented Rameal Wood (BRF) and cattle manure on the density of microscopic fungi and the density of mites and springtails of a limono-sandy soil in Constantine (Algeria). A 100 m² parcel is subdivided into 15 plots of 2 m² each with 5 different plots where we determined the species of microscopic fungi and their density during March, April, May, June and November 2014. Thus, the density of springtails and mites was monitored monthly from March 2014 to January 2015. The results obtained show that the contribution of BRF or BRF mixture to cattle manure have a beneficial effect on the evolution of the density of microscopic fungi and the density of springtails and mites in the amended plots compared to the unamended plots. ","PeriodicalId":15885,"journal":{"name":"Journal of Fundamental and Applied Sciences","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46785034","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
D. E. Hamza, L. Lamiri, A. Tounsi, Amor Aziz, M. Saeed
Cadmium Sulphide thin films have been successfully electrodeposited on a conducting Indium-Tin-Oxide (ITO) glass substrate, with different deposition time (10 min, 20 min, and 30 min). The Scanning electron microscopy (SEM), UV-Vis spectrophotometry, X-ray diffraction (XRD), and Atomic force microscopy (AFM) were used to characterize the morphological of films obtained. Moreover, Mott–Schottky (MS) measurements and Photoelectrochemical (PEC) measurements were carried out to study their structural, optical and electrical properties respectively. XRD result points to high crystallinity oriented along (002) planes. The studies reveal that the optical transmission increases with decreasing time of deposition. Mott-Schottky and Photoelectrochemical studies indicates that the CdS thin films display n-type semiconductor, which allows used as layer in photovoltaic cell applications.
{"title":"Times effect on morphological, structural and optical behaviors of cds thin films for photoelectrochemical cells application","authors":"D. E. Hamza, L. Lamiri, A. Tounsi, Amor Aziz, M. Saeed","doi":"10.4314/jfas.1242","DOIUrl":"https://doi.org/10.4314/jfas.1242","url":null,"abstract":"Cadmium Sulphide thin films have been successfully electrodeposited on a conducting Indium-Tin-Oxide (ITO) glass substrate, with different deposition time (10 min, 20 min, and 30 min). The Scanning electron microscopy (SEM), UV-Vis spectrophotometry, X-ray diffraction (XRD), and Atomic force microscopy (AFM) were used to characterize the morphological of films obtained. Moreover, Mott–Schottky (MS) measurements and Photoelectrochemical (PEC) measurements were carried out to study their structural, optical and electrical properties respectively. XRD result points to high crystallinity oriented along (002) planes. The studies reveal that the optical transmission increases with decreasing time of deposition. Mott-Schottky and Photoelectrochemical studies indicates that the CdS thin films display n-type semiconductor, which allows used as layer in photovoltaic cell applications.","PeriodicalId":15885,"journal":{"name":"Journal of Fundamental and Applied Sciences","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43811452","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Paper discusses the possibility of incorporation of date seed waste as fillers (DSF) into starch-g-PP matrices compared to kenaf fibers (KF with two lengths) based composites. Three starch-g-PP matrices (G906PF, G906PJ and G720PJ) were studied in parallel to a fully PP one. The investigated composites loaded to 20 wt.%, showed differences in performance related, principally, to loading type (DSF, KF) and matrix used. Results showed an improvement of tensile and impact stress at break as well as Shore D hardness of starch-g-PP composites reinforced with date seed fillers (DSF) or kenaf fibers (KF). Further, tensile, storage and loss moduli increased also with loading. Vicat softening point of either KF or DSF/starch-g-PP composites was greater with higher values for KF composites. However, thermal stability of starch-g-PP composites was better when DSF was used.
{"title":"Valorization of date seeds wastes as reinforcement for Starch-grafted-polypropylene composites","authors":"A. Hamma, Badrina Dairi Dairi, S. Bouhelal","doi":"10.4314/jfas.v14i1.8","DOIUrl":"https://doi.org/10.4314/jfas.v14i1.8","url":null,"abstract":"Paper discusses the possibility of incorporation of date seed waste as fillers (DSF) into starch-g-PP matrices compared to kenaf fibers (KF with two lengths) based composites. Three starch-g-PP matrices (G906PF, G906PJ and G720PJ) were studied in parallel to a fully PP one. The investigated composites loaded to 20 wt.%, showed differences in performance related, principally, to loading type (DSF, KF) and matrix used. Results showed an improvement of tensile and impact stress at break as well as Shore D hardness of starch-g-PP composites reinforced with date seed fillers (DSF) or kenaf fibers (KF). Further, tensile, storage and loss moduli increased also with loading. Vicat softening point of either KF or DSF/starch-g-PP composites was greater with higher values for KF composites. However, thermal stability of starch-g-PP composites was better when DSF was used.","PeriodicalId":15885,"journal":{"name":"Journal of Fundamental and Applied Sciences","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47184893","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Several DFT functionals have been carried out to study the first hyperpolarizabilities βHRS of push-pull polyene as a function the basis sets, of electron correlation, of the size, of the frequency dispersion and the geometry. These calculations confirm the huge effects of electron correlation, the Møller– Plesset (MP2) results reproduces the values of the first hyperpolarizability obtained with the reference CCSD(T) level. Among density functional theory exchange- correlation functionals, B3LYP, M062X, B3P86 and CAM-B3LYP are comparable to the MP2 for characterizing the dynamic first hyperpolarizability. The TDB3LYP/6-31+G* level show that, as increasing the the separation distance (dN···N /Å) and introducing a stronger donor the avereage BLA value decreases and the βHRS increase. In addition, a quantitative relationship was established between the first hyperpolarizability HRS and the separation distance (dN···N /Å) at MP2, B3LYP and M062X level of theory.
{"title":"A DFT study of Hyper-Rayleigh Scattering (HRS) first hyperpolarizability of substituted polyene: Part (ii)","authors":"N. S. Labidi","doi":"10.4314/jfas.v14i1.12","DOIUrl":"https://doi.org/10.4314/jfas.v14i1.12","url":null,"abstract":"Several DFT functionals have been carried out to study the first hyperpolarizabilities βHRS of push-pull polyene as a function the basis sets, of electron correlation, of the size, of the frequency dispersion and the geometry. These calculations confirm the huge effects of electron correlation, the Møller– Plesset (MP2) results reproduces the values of the first hyperpolarizability obtained with the reference CCSD(T) level. Among density functional theory exchange- correlation functionals, B3LYP, M062X, B3P86 and CAM-B3LYP are comparable to the MP2 for characterizing the dynamic first hyperpolarizability. The TDB3LYP/6-31+G* level show that, as increasing the the separation distance (dN···N /Å) and introducing a stronger donor the avereage BLA value decreases and the βHRS increase. In addition, a quantitative relationship was established between the first hyperpolarizability HRS and the separation distance (dN···N /Å) at MP2, B3LYP and M062X level of theory. ","PeriodicalId":15885,"journal":{"name":"Journal of Fundamental and Applied Sciences","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42774993","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：