Pub Date : 2023-11-20DOI: 10.1080/00268976.2023.2285032
A. Varandas
{"title":"Why are some B <sub> 6- <i>n</i> </sub> N <sub> <i>n</i> </sub> H <sub>6</sub> molecules planar and others not? Insights from quasi-molecule theory","authors":"A. Varandas","doi":"10.1080/00268976.2023.2285032","DOIUrl":"https://doi.org/10.1080/00268976.2023.2285032","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"10 11","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139256511","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-20DOI: 10.1080/00268976.2023.2281592
R. Gamache, Nicholas G. Orphanos, Bastien Vispoel, Keeyoon Sung, G. Toon
{"title":"Measurements of H 2 O-O 2 line shape parameters and the determination of the intermolecular potential for modified complex Robert-Bonamy calculations","authors":"R. Gamache, Nicholas G. Orphanos, Bastien Vispoel, Keeyoon Sung, G. Toon","doi":"10.1080/00268976.2023.2281592","DOIUrl":"https://doi.org/10.1080/00268976.2023.2281592","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"62 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139254839","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-16DOI: 10.1080/00268976.2023.2279686
Hayder Imad Jabar, Marim Alwan, Farah A. Dawood, Hanan Hassan Ahmed, S. Ahjel, Kadhim Fadhil Kadhim, R. Zabibah, Ali Hashim Abbas, Yan-mei Li
{"title":"Investigating the sensing of B 2 N 2 monolayer towards Eriochrome Black T: a computational study","authors":"Hayder Imad Jabar, Marim Alwan, Farah A. Dawood, Hanan Hassan Ahmed, S. Ahjel, Kadhim Fadhil Kadhim, R. Zabibah, Ali Hashim Abbas, Yan-mei Li","doi":"10.1080/00268976.2023.2279686","DOIUrl":"https://doi.org/10.1080/00268976.2023.2279686","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"37 6","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139269351","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-16DOI: 10.1080/00268976.2023.2283141
Xingli Zhang, Degao Qiao, Ming Yang
{"title":"The manipulation of the interfacial evaporation property of graphene porous membranes","authors":"Xingli Zhang, Degao Qiao, Ming Yang","doi":"10.1080/00268976.2023.2283141","DOIUrl":"https://doi.org/10.1080/00268976.2023.2283141","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"IA-23 4","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139270016","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-15DOI: 10.1080/00268976.2023.2282736
Maria A. Castellanos, Mario Motta, Julia E. Rice
{"title":"Quantum computation of π → π* and n → π* excited states of aromatic heterocycles","authors":"Maria A. Castellanos, Mario Motta, Julia E. Rice","doi":"10.1080/00268976.2023.2282736","DOIUrl":"https://doi.org/10.1080/00268976.2023.2282736","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"4 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139273434","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-14DOI: 10.1080/00268976.2023.2282169
Zhangze Ouyang, Zhou Huang, Hao Cui
AbstractFor sensing XO2 (X = C, N and S) gas species, this work purposes Pt-embedded WSTe monolayer, and using first-principles theory uncovers related gas adsorption properties and sensing mechanism. Results indicate that Pt-embedding is more energy favourable by replacing Te atom of the Janus WSTe monolayer with the formation energy of −1.78 eV, narrowing the bandgap to 0.926 eV. Besides, the Pt-WSTe monolayer performs weak physisorption upon CO2 with adsorption energy (Ead) of −0.17 eV, while strong chemisorption upon NO2 and SO2 with Ead of −1.43 and −1.17 eV, respectively. The analysis of electronic property uncovers the sensing potential of Pt-WSTe monolayer as a resistance-type NO2 or SO2 gas sensor with higher sensing response upon SO2, and the analysis of work function (WF) uncovers the sensing potential of Pt-WSTe monolayer as a WF-type NO2 or SO2 gas sensor with higher sensing response upon NO2. We are hopeful that the findings in this work can help to explore the possible application of Pt-WSTe monolayer in the gas sensing field and also to make some other explorations on Janus WSTe-based material for gas detections.KEYWORDS: Pt-WSTe monolayerfirst-principles theoryXO2gas sensing Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingThis work is supported by National Natural Science Foundation of China (No. 52207175).
{"title":"Pt-embedded Janus WSTe monolayer for adsorption and detection of XO <sub>2</sub> (X = C, N and S) gases: a first-principles study","authors":"Zhangze Ouyang, Zhou Huang, Hao Cui","doi":"10.1080/00268976.2023.2282169","DOIUrl":"https://doi.org/10.1080/00268976.2023.2282169","url":null,"abstract":"AbstractFor sensing XO2 (X = C, N and S) gas species, this work purposes Pt-embedded WSTe monolayer, and using first-principles theory uncovers related gas adsorption properties and sensing mechanism. Results indicate that Pt-embedding is more energy favourable by replacing Te atom of the Janus WSTe monolayer with the formation energy of −1.78 eV, narrowing the bandgap to 0.926 eV. Besides, the Pt-WSTe monolayer performs weak physisorption upon CO2 with adsorption energy (Ead) of −0.17 eV, while strong chemisorption upon NO2 and SO2 with Ead of −1.43 and −1.17 eV, respectively. The analysis of electronic property uncovers the sensing potential of Pt-WSTe monolayer as a resistance-type NO2 or SO2 gas sensor with higher sensing response upon SO2, and the analysis of work function (WF) uncovers the sensing potential of Pt-WSTe monolayer as a WF-type NO2 or SO2 gas sensor with higher sensing response upon NO2. We are hopeful that the findings in this work can help to explore the possible application of Pt-WSTe monolayer in the gas sensing field and also to make some other explorations on Janus WSTe-based material for gas detections.KEYWORDS: Pt-WSTe monolayerfirst-principles theoryXO2gas sensing Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingThis work is supported by National Natural Science Foundation of China (No. 52207175).","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"13 2","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134991297","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
AbstractThis paper presents a study on the optimisation of laser pulse parameters using an optimal control theory based adaptive simulated annealing technique. The objective of this study is to obtain a cost-effective laser pulse that can selectively excite the vibrational state and cause photo-dissociation of the C–H bond in a methane molecule. We have optimised both sinusoidal and linear ramped pulses using the proposed technique, and incorporated a linear chirping in the field as well. The results demonstrate the effectiveness of the proposed approach in designing laser pulses for targeted molecular excitation and dissociation.KEYWORDS: Photo-dissociationlaser pulse designoptimal control theorysimulated annealing techniqueFourier grid Hamiltonian method AcknowledgementsThe work was supported by UGC, Govt. of India, under CAS program [Grant no. F.540/8/CAS-II/2015(SAPI)].Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingThis work was supported by UGC, Govt. of India [grant number F.540/8/CAS-II/2015(SAPI)].
{"title":"Optimising laser pulses for selective vibrational excitations and photo-dissociation of the C–H bond in methane","authors":"Sariful Rahaman, Bikram Nath, Chandan Kumar Mondal","doi":"10.1080/00268976.2023.2279258","DOIUrl":"https://doi.org/10.1080/00268976.2023.2279258","url":null,"abstract":"AbstractThis paper presents a study on the optimisation of laser pulse parameters using an optimal control theory based adaptive simulated annealing technique. The objective of this study is to obtain a cost-effective laser pulse that can selectively excite the vibrational state and cause photo-dissociation of the C–H bond in a methane molecule. We have optimised both sinusoidal and linear ramped pulses using the proposed technique, and incorporated a linear chirping in the field as well. The results demonstrate the effectiveness of the proposed approach in designing laser pulses for targeted molecular excitation and dissociation.KEYWORDS: Photo-dissociationlaser pulse designoptimal control theorysimulated annealing techniqueFourier grid Hamiltonian method AcknowledgementsThe work was supported by UGC, Govt. of India, under CAS program [Grant no. F.540/8/CAS-II/2015(SAPI)].Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingThis work was supported by UGC, Govt. of India [grant number F.540/8/CAS-II/2015(SAPI)].","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"111 43","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135138526","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-10DOI: 10.1080/00268976.2023.2280762
Natalia Inostroza-Pino, Valerio Lattanzi, C. Zachary Palmer, Ryan C. Fortenberry, Diego Mardones, Paola Caselli, Oko E. Godwin, Timothy J. Lee
AbstractThe synergy between high-resolution rotational spectroscopy and quantum-chemical calculations is essential for exploring future detection of molecules, especially when spectroscopy parameters are not available yet. By using highly correlated ab initio quartic force fields (QFFs) from explicitly correlated coupled cluster theory, a complete set of rotational constants and centrifugal distortion constants for D2CS and cis/trans-DCSD isomers have been produced. Comparing our new ab initio results for D2CS with new rotational spectroscopy laboratory data for the same species, the accuracy of the computed B and C rotational constants is within 0.1% while the A constant is only slightly higher. Additionally, quantum chemical vibrational frequencies are also provided, and these spectral reference data and new experimental rotational lines will provide additional references for potential observation of these deuterated sulfur species with either ground-based radio telescopes or space-based infrared observatories.Keywords: Sulfur chemistryab initio calculationsmolecular spectroscopylaboratory spectroscopy AcknowledgmentsWe dedicate this article to the memory of Tim Lee, who passed away on November 3, 2022. His contributions have played a pivotal role in advancing the field of quantum chemistry as a whole and, especially, in the realm of astrochemistry. His absence will be deeply felt, and his legacy will continue to inspire and guide future generations.Disclosure statementNo potential conflict of interest was reported by the author(s).Notes1 CFOUR, a quantum chemical programme package written by J. F. Stanton, J. Gauss, M. E. Harding, P. G. Szalay et al. For the current version, see http://www.cfour.de2 https://orcid.org/0000-0002-2598-22373 www.cdms.de4 https://laasworld.de/pylabspec.php5 http://info.ifpan.edu.pl/kisiel/asym/asym.htmAdditional informationFundingRCF acknowledges support from the University of Mississippi's College of Liberal Arts, the Mississippi Center for Supercomputing Research funded in part by NSF Grant OIA-1757220, and from NASA Grant 22-A22ISFM-0009. NI gratefully acknowledges support of Vicerectoría de Investigación y Postgrado (VRIP) and PCI-ANID Grant REDES190113. (Max-Planck-Institut fur extraterrestrische Physik).
摘要高分辨率旋转光谱学和量子化学计算之间的协同作用对于探索未来分子检测至关重要，特别是在光谱学参数尚不可用的情况下。利用显相关耦合团簇理论中高度相关的从头算四次力场(qff)，得到了D2CS和顺式/反式dcsd异构体的旋转常数和离心畸变常数的完整集合。将D2CS的新从头算结果与同一物种的新旋转光谱实验室数据进行比较，计算的B和C旋转常数的精度在0.1%以内，而A常数仅略高。此外，还提供了量子化学振动频率，这些光谱参考数据和新的实验旋转线将为地基射电望远镜或天基红外天文台观测这些氘化硫物质提供额外的参考。关键词:硫化学初始计算分子光谱学实验室光谱学致谢我们谨以此篇文章来纪念于2022年11月3日去世的Tim Lee。他的贡献在整个量子化学领域，特别是在天体化学领域的发展中发挥了关键作用。他的离去将让我们深深感到悲痛，他的遗产将继续激励和指导子孙后代。披露声明作者未报告潜在的利益冲突。注1 CFOUR，由j.f. Stanton, j.g auss, m.e. Harding, p.g. Szalay等人编写的量子化学程序包。对于当前版本，请参阅http://www.cfour.de2 https://orcid.org/0000-0002-2598-22373 www.cdms.de4 https://laasworld.de/pylabspec.php5 http://info.ifpan.edu.pl/kisiel/asym/asym.htmAdditional信息fundingrcf感谢密西西比大学文科学院的支持，密西西比超级计算研究中心部分由美国国家科学基金会资助OIA-1757220和美国国家航空航天局资助22-A22ISFM-0009。NI感谢Vicerectoría de Investigación y Postgrado (VRIP)和PCI-ANID Grant REDES190113的支持。(马克斯-普朗克地外物理研究所)。
{"title":"Rotational spectroscopic characterisation of the [D <sub>2</sub> ,C,S] system: an update from the laboratory and theory","authors":"Natalia Inostroza-Pino, Valerio Lattanzi, C. Zachary Palmer, Ryan C. Fortenberry, Diego Mardones, Paola Caselli, Oko E. Godwin, Timothy J. Lee","doi":"10.1080/00268976.2023.2280762","DOIUrl":"https://doi.org/10.1080/00268976.2023.2280762","url":null,"abstract":"AbstractThe synergy between high-resolution rotational spectroscopy and quantum-chemical calculations is essential for exploring future detection of molecules, especially when spectroscopy parameters are not available yet. By using highly correlated ab initio quartic force fields (QFFs) from explicitly correlated coupled cluster theory, a complete set of rotational constants and centrifugal distortion constants for D2CS and cis/trans-DCSD isomers have been produced. Comparing our new ab initio results for D2CS with new rotational spectroscopy laboratory data for the same species, the accuracy of the computed B and C rotational constants is within 0.1% while the A constant is only slightly higher. Additionally, quantum chemical vibrational frequencies are also provided, and these spectral reference data and new experimental rotational lines will provide additional references for potential observation of these deuterated sulfur species with either ground-based radio telescopes or space-based infrared observatories.Keywords: Sulfur chemistryab initio calculationsmolecular spectroscopylaboratory spectroscopy AcknowledgmentsWe dedicate this article to the memory of Tim Lee, who passed away on November 3, 2022. His contributions have played a pivotal role in advancing the field of quantum chemistry as a whole and, especially, in the realm of astrochemistry. His absence will be deeply felt, and his legacy will continue to inspire and guide future generations.Disclosure statementNo potential conflict of interest was reported by the author(s).Notes1 CFOUR, a quantum chemical programme package written by J. F. Stanton, J. Gauss, M. E. Harding, P. G. Szalay et al. For the current version, see http://www.cfour.de2 https://orcid.org/0000-0002-2598-22373 www.cdms.de4 https://laasworld.de/pylabspec.php5 http://info.ifpan.edu.pl/kisiel/asym/asym.htmAdditional informationFundingRCF acknowledges support from the University of Mississippi's College of Liberal Arts, the Mississippi Center for Supercomputing Research funded in part by NSF Grant OIA-1757220, and from NASA Grant 22-A22ISFM-0009. NI gratefully acknowledges support of Vicerectoría de Investigación y Postgrado (VRIP) and PCI-ANID Grant REDES190113. (Max-Planck-Institut fur extraterrestrische Physik).","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"93 15","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135092250","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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