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

被引：16
|
作者：
Breidung, J
Hansen, T
Thiel, W
机构：
[1] Organisch-chemisches Institut, Universität Zürich, CH-8057 Zürich
来源：
JOURNAL OF MOLECULAR SPECTROSCOPY | 1996年 / 179卷 / 01期
关键词：
D O I：
10.1006/jmsp.1996.0185
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：
Highly correlated ab initio calculations with large basis sets are reported for difluoroethyne, FCCF. Based on CCSD(T)/cc-pVQZ results, a reliable theoretical equilibrium geometry is derived: r(e) (CC) = 1.1860(6) Angstrom and r(e) (CF) = 1.2835(4) Angstrom. Correlated harmonic (CCSD(T)/cc-pVQZ) and anharmonic (MP2/TZ2Pf) force fields provide improved theoretical predictions for the fundamental vibrational wavenumbers and other spectroscopic constants. (C) 1996 Academic Press, Inc.
引用
收藏
页码：73 / 78
页数：6
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