We have reported the electric dipole (E1), magnetic dipole (M1) and electric quadrupole (E2) transition probabilities for some levels of 3p 6 3d 2 and 3p 5 3d 3 in Ca-like tungsten ion (W 54+ ) using the AUTOSTRUCTURE code, which uses non-relativistic or kappa-averaged relativistic wave functions and the full Breit interaction in the Pauli approximation. In calculations, quantum electrodynamical (QED) contributions and correlation effects have been also taken into account. The results obtained have been compared with the available experimental and theoretical results.
我们用AUTOSTRUCTURE程序报道了类ca钨离子(w54 +)中某些能级3p 6 3d 2和3p 5 3d 3的电偶极子(E1)、磁偶极子(M1)和电四极子(E2)跃迁概率，该程序使用非相对论性或kappa平均相对论性波函数和泡利近似中的完全Breit相互作用。在计算中，还考虑了量子电动力学(QED)的贡献和相关效应。所得结果与已有的实验和理论结果进行了比较。
{"title":"Radiative transition probabilities for 3p63d2 and 3p53d3 transitions in W54+","authors":"G. Konan, L. Özdemir","doi":"10.33435/TCANDTC.391349","DOIUrl":"https://doi.org/10.33435/TCANDTC.391349","url":null,"abstract":"We have reported the electric dipole (E1), magnetic dipole (M1) and electric quadrupole (E2) transition probabilities for some levels of 3p 6 3d 2 and 3p 5 3d 3 in Ca-like tungsten ion (W 54+ ) using the AUTOSTRUCTURE code, which uses non-relativistic or kappa-averaged relativistic wave functions and the full Breit interaction in the Pauli approximation. In calculations, quantum electrodynamical (QED) contributions and correlation effects have been also taken into account. The results obtained have been compared with the available experimental and theoretical results.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87214510","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}
Chemical hardness of 62 molecules are calculated at different 18 levels. No imaginary frequency is observed in optimization results for each level. Correlation between experimental and calculated hardness values are investigated. To analyze this investigation, correlation coefficient and scale factor are calculated for each level. As a result, HF method is better in the calculation of chemical hardness and molecular orbital energy than B3LYP and MP2 methods.
{"title":"Detemination of The Best Method (HF, MP2 and B3LYP) in Calculation of Chemical Hardness","authors":"Zinet Zaim, T. Sayin, K. Sayın, Duran Karakaş","doi":"10.33435/TCANDTC.379540","DOIUrl":"https://doi.org/10.33435/TCANDTC.379540","url":null,"abstract":"Chemical hardness of 62 molecules are calculated at different 18 levels. No imaginary frequency is observed in optimization results for each level. Correlation between experimental and calculated hardness values are investigated. To analyze this investigation, correlation coefficient and scale factor are calculated for each level. As a result, HF method is better in the calculation of chemical hardness and molecular orbital energy than B3LYP and MP2 methods.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74653000","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}
Carbonyl-ene reaction, which involves C-C bond formation, is an essential organic reaction. Here, we explained the possibility of the C-C bond formation between HCHO and propene catalyzed with Ni 2+ , Pd 2+ , and Pt 2+ exchanged on ZSM-5 zeolite (metal-ZSM-5) by density functional theory. Pt-ZSM-5 exhibits a better activity than other metal-ZSM-5 reported in present work due to high charge transfer among the platinum and formaldehyde.
{"title":"Formation of 3-buten-1-ol over metal encapsulated ZSM-5 from formaldehyde and propene: A Density Functional Theory study","authors":"T. Selvaraj, R. Rajalingam, V. Balasubramanian","doi":"10.33435/TCANDTC.429557","DOIUrl":"https://doi.org/10.33435/TCANDTC.429557","url":null,"abstract":"Carbonyl-ene reaction, which involves C-C bond formation, is an essential organic reaction. Here, we explained the possibility of the C-C bond formation between HCHO and propene catalyzed with Ni 2+ , Pd 2+ , and Pt 2+ exchanged on ZSM-5 zeolite (metal-ZSM-5) by density functional theory. Pt-ZSM-5 exhibits a better activity than other metal-ZSM-5 reported in present work due to high charge transfer among the platinum and formaldehyde.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72909170","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}
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