Molecular PhysicsPub Date : 2023-12-13DOI: 10.1080/00268976.2023.2285572
George Jackson
{"title":"Announcement of the winner of the Longuet-Higgins Early Career Researcher Prize 2022","authors":"George Jackson","doi":"10.1080/00268976.2023.2285572","DOIUrl":"https://doi.org/10.1080/00268976.2023.2285572","url":null,"abstract":"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","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"9 4","pages":""},"PeriodicalIF":1.7,"publicationDate":"2023-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139003730","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}
Molecular PhysicsPub 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}
Molecular PhysicsPub 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}