硫环的光谱常数和非谐波力场：理论研究

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-03-03 DOI:10.1080/10426507.2024.2316794

Wei-Xiu Pang , Yun-Bin Sun , Jian-Jun Zhao , Mei-Shan Wang , Xiao-Min Song

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引用次数: 0

摘要

近年来，潜在的星际介质分子硫环已受到实验和理论研究的极大关注。该分子的非谐波力场和光谱常数与星际介质中的巯基...

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Spectroscopic constants and anharmonic force field of thiirane: a theoretical study

The potential interstellar medium molecule, thiirane, has received considerable attention of experimental and theoretical studies in recent years. The anharmonic force field and spectroscopic constants of thiirane are calculated using CCSD(T) and B3LYP methods employing correlation consistent basis sets. Molecular structure, ground state rotational constants, quartic and sextic centrifugal distortion constants, and fundamental frequencies of thiirane are compared with the available experimental data. The B3LYP and CCSD(T) results can reproduce them well. The rotational parameters and vibrational wave numbers of isotopologues for thiirane are also determined using B3LYP method. The new data obtained in this study might be used to assist astronomical search for thiirane.

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.