硫环的光谱常数和非谐波力场:理论研究

IF 1.4 4区 化学 Q4 CHEMISTRY, INORGANIC & NUCLEAR
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...
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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
CiteScore
2.60
自引率
7.70%
发文量
103
审稿时长
2.1 months
期刊介绍: Phosphorus, Sulfur, and Silicon and the Related Elements is a monthly publication intended to disseminate current trends and novel methods to those working in the broad and interdisciplinary field of heteroatom chemistry.
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