Equilibrium structure and spectroscopic constants of dichloroethyne: An ab initio study

被引：8

作者：

Breidung, J

Thiel, W

机构：

[1] Organisch-chemisches Institut, Universität Zürich, CH-8057 Zürich

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 1997年 / 185卷 / 01期

关键词：

D O I：

10.1006/jmsp.1997.7373

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

High-level ab initio calculations with large basis sets are reported for dichloroethyne, CICCCl. Based on CCSD(T)/cc-pVQZ results, an empirically corrected theoretical equilibrium geometry is derived: r(e)(CC) = 1.2025(6) Angstrom and r(e)(CCl) = 1.635(5) Angstrom. Correlated harmonic (CCSD(T)/cc-pVQZ) and anharmonic (MP2/TZ2Pf) force fields provide theoretical predictions for the fundamental vibrational wavenumbers and many other spectroscopic constants for the four most important isotopomers of dichloroethyne. (C) 1997 Academic Press.

引用

收藏

页码：115 / 122

页数：8

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