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.

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页码：73 / 78

页数：6

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