George A. Pitsevich , Alex E. Malevich , Uladzimir U. Sapeshka
{"title":"C2v(M)分子对称基分子中两个内顶的势和动力学相互作用","authors":"George A. Pitsevich , Alex E. Malevich , Uladzimir U. Sapeshka","doi":"10.1016/j.jms.2023.111860","DOIUrl":null,"url":null,"abstract":"<div><p>Fourier analysis of the kinetic and potential interactions of non-coaxial internal tops in the molecules C<sub>6</sub>H<sub>4</sub>(OH)<sub>2</sub>, HO(CH<sub>2</sub>)OH, HOOOH, HOSOH, HSSSH, and HSOSH was carried out. It was found that for the all six molecules, in which both tops are characterized by a period 2 <span><math><mi>π</mi></math></span>, the harmonics with a period of <span><math><mi>π</mi></math></span> are dominate, with its contribution to the Fourier representation of potential surfaces increasing in the sequence mentioned above. Contributions of internal tops interactions to the kinetic and potential energies were determined for analyzed molecules. The influence of potential and kinetic interactions of internal tops on 1) the features of tunneling splitting of the ground and excited torsional states of molecules, 2) the landscape of 2D potential energy surfaces, 3) frequencies of fundamental torsional vibrations of hydroxyl and thiol groups, 4) the ratio of trans - and <em>cis</em> - conformer energies is also analyzed.</p></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"399 ","pages":"Article 111860"},"PeriodicalIF":1.4000,"publicationDate":"2023-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Potential and kinetic interaction of two internal tops in molecules belonging to C2v(M) molecular symmetry group\",\"authors\":\"George A. Pitsevich , Alex E. Malevich , Uladzimir U. Sapeshka\",\"doi\":\"10.1016/j.jms.2023.111860\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Fourier analysis of the kinetic and potential interactions of non-coaxial internal tops in the molecules C<sub>6</sub>H<sub>4</sub>(OH)<sub>2</sub>, HO(CH<sub>2</sub>)OH, HOOOH, HOSOH, HSSSH, and HSOSH was carried out. It was found that for the all six molecules, in which both tops are characterized by a period 2 <span><math><mi>π</mi></math></span>, the harmonics with a period of <span><math><mi>π</mi></math></span> are dominate, with its contribution to the Fourier representation of potential surfaces increasing in the sequence mentioned above. Contributions of internal tops interactions to the kinetic and potential energies were determined for analyzed molecules. The influence of potential and kinetic interactions of internal tops on 1) the features of tunneling splitting of the ground and excited torsional states of molecules, 2) the landscape of 2D potential energy surfaces, 3) frequencies of fundamental torsional vibrations of hydroxyl and thiol groups, 4) the ratio of trans - and <em>cis</em> - conformer energies is also analyzed.</p></div>\",\"PeriodicalId\":16367,\"journal\":{\"name\":\"Journal of Molecular Spectroscopy\",\"volume\":\"399 \",\"pages\":\"Article 111860\"},\"PeriodicalIF\":1.4000,\"publicationDate\":\"2023-11-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Spectroscopy\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S002228522300125X\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Spectroscopy","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S002228522300125X","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL","Score":null,"Total":0}
Potential and kinetic interaction of two internal tops in molecules belonging to C2v(M) molecular symmetry group
Fourier analysis of the kinetic and potential interactions of non-coaxial internal tops in the molecules C6H4(OH)2, HO(CH2)OH, HOOOH, HOSOH, HSSSH, and HSOSH was carried out. It was found that for the all six molecules, in which both tops are characterized by a period 2 , the harmonics with a period of are dominate, with its contribution to the Fourier representation of potential surfaces increasing in the sequence mentioned above. Contributions of internal tops interactions to the kinetic and potential energies were determined for analyzed molecules. The influence of potential and kinetic interactions of internal tops on 1) the features of tunneling splitting of the ground and excited torsional states of molecules, 2) the landscape of 2D potential energy surfaces, 3) frequencies of fundamental torsional vibrations of hydroxyl and thiol groups, 4) the ratio of trans - and cis - conformer energies is also analyzed.
期刊介绍:
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice.