Anharmonic force field and spectroscopic constants of silene: an ab initio study

被引：0
|
作者：
Jürgen Breidung
Walter Thiel
机构：
[1] Organisch-Chemisches Institut,
[2] Universität Zürich,undefined
[3] Winterthurerstrasse 190,undefined
[4] CH-8057 Zürich,undefined
[5] Switzerland,undefined
来源：
Theoretical Chemistry Accounts | 1998年 / 100卷
关键词：
Key words: Silene; Ab initio calculations; Anharmonic force field; Fundamental wavenumbers; Spectroscopic constants;
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学科分类号：
摘要：
High-level ab initio calculations with large basis sets are reported for silene, H2C=SiH2. Correlated harmonic force fields are obtained from coupled cluster CCSD(T) calculations with the cc-pVQZ basis (cc-pVTZ for H) while the anharmonic force fields are computed at the MP2/TZ2Pf level. There is excellent agreement with the available experimental data, in particular the equilibrium geometry and the fundamental vibrational frequencies. Many other spectroscopic constants are predicted for the C2v isotopomers of silene.
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页码：183 / 190
页数：7
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