Pub Date : 2023-12-13DOI: 10.1080/00268976.2023.2285572
George Jackson
In molecular ro-vibrational calculations, it is desirable to build a symmetry-adapted basis set where both the rotational and vibrational functions are each separately symmetrised. Enabling rotational symmetrisation requires the use of body-fixed frames whose rotations under molecular symmetry operations are constant. The familiar Eckart and Sayvetz frames are examples of such frames, as are bisector frames for certain molecules. In this work, we introduce alternative frames for CH3Cl-type molecules and C2H6 that can be used for rotational symmetrisation. These are defined by the vibrational coordinates without the need for a reference geometry. We also provide one method to find such frames. Finally, we state a straightforward transformation of the s-vectors when changing frames which facilitates the evaluation of kinetic energy operators in these non-standard frames. GRAPHICAL ABSTRACT
在分子旋转振动计算中，最好能建立一个对称适应的基集，其中旋转和振动函数各自单独对称。实现旋转对称需要使用体固定框架，其在分子对称运算下的旋转是恒定的。我们熟悉的埃卡特框架和赛维兹框架就是这种框架的例子，某些分子的二等分框架也是如此。在这项工作中，我们为 CH3Cl 型分子和 C2H6 引入了可用于旋转对称的替代框架。这些框架由振动坐标定义，无需参考几何体。我们还提供了一种寻找此类框架的方法。最后，我们说明了在改变框架时 s 向量的直接变换，这有助于在这些非标准框架中评估动能算子。图形摘要
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Pub Date : 2023-12-13DOI: 10.1080/00268976.2023.2289699
Markus Kulossa, Joachim Wagner
{"title":"Virial coefficients of hard, two-dimensional, convex particles up to the eighth order","authors":"Markus Kulossa, Joachim Wagner","doi":"10.1080/00268976.2023.2289699","DOIUrl":"https://doi.org/10.1080/00268976.2023.2289699","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"47 5","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138976335","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 : 2023-12-08DOI: 10.1080/00268976.2023.2289695
Xiaohan Zhang, Hongbin Zhuang, Gui-wen Zhao, Qiang Guo, Wei Shi
{"title":"Reversible ratiometric fluorescence probe for the detection of HClO/H\u0000 2\u0000 S based on excited state intramolecular proton transfer mechanism","authors":"Xiaohan Zhang, Hongbin Zhuang, Gui-wen Zhao, Qiang Guo, Wei Shi","doi":"10.1080/00268976.2023.2289695","DOIUrl":"https://doi.org/10.1080/00268976.2023.2289695","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"19 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138589668","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 : 2023-12-08DOI: 10.1080/00268976.2023.2289598
R. Akshayan, Patrick M. Utsu, Jothimani Sabariraja, Rawlings A. Timothy, Gaddafi I. Abubakar, Jisha Mary Thomas, T. C. Jeyakumar, H. Louis
{"title":"First-principles study of structure and bonding in Ni-group transition metal carbonyls with terminal tin chalcogenides [M(CO)\u0000 3\u0000 SnX] (M = Ni, Pd, Pt; X = O, S, Se, and Te) complexes","authors":"R. Akshayan, Patrick M. Utsu, Jothimani Sabariraja, Rawlings A. Timothy, Gaddafi I. Abubakar, Jisha Mary Thomas, T. C. Jeyakumar, H. Louis","doi":"10.1080/00268976.2023.2289598","DOIUrl":"https://doi.org/10.1080/00268976.2023.2289598","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"50 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138588319","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 : 2023-12-05DOI: 10.1080/00268976.2023.2288702
L. Mier-Y-Terán, J. Munguía-Valadez, J. Antonio Moreno-Razo
{"title":"Study of the positional and orientational contributions to the Helmholtz free energy of a finite hard-disk system. A molecular dynamics analysis of its hexatic transition","authors":"L. Mier-Y-Terán, J. Munguía-Valadez, J. Antonio Moreno-Razo","doi":"10.1080/00268976.2023.2288702","DOIUrl":"https://doi.org/10.1080/00268976.2023.2288702","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"137 13","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138598762","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 : 2023-12-05DOI: 10.1080/00268976.2023.2287686
Jaime Jaramillo-Gutiérrez, José Torres-Arenas, J. Simonin, O. Bernard
{"title":"Description of electrolytes at high temperatures within the binding mean spherical approximation (BiMSA)","authors":"Jaime Jaramillo-Gutiérrez, José Torres-Arenas, J. Simonin, O. Bernard","doi":"10.1080/00268976.2023.2287686","DOIUrl":"https://doi.org/10.1080/00268976.2023.2287686","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"17 5","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138601281","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 : 2023-12-05DOI: 10.1080/00268976.2023.2288700
Ao Li, Changfeng Fang, Zhiqiang Li, Mengmeng Hou, Jinfeng Zhao, Liming Fan
{"title":"Insights into the influence of hydrogen bonding interactions and proton-transfer behaviours in excited state of DNHBO fluorophore: solvent effects","authors":"Ao Li, Changfeng Fang, Zhiqiang Li, Mengmeng Hou, Jinfeng Zhao, Liming Fan","doi":"10.1080/00268976.2023.2288700","DOIUrl":"https://doi.org/10.1080/00268976.2023.2288700","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"131 50","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138599254","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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