ABINITIO SPECTROSCOPIC CONSTANTS AND THE EQUILIBRIUM GEOMETRY OF HCCF

被引：68
|
作者：
BOTSCHWINA, P
OSWALD, M
FLUGGE, J
HEYL, A
OSWALD, R
机构：
[1] Institut für Physikalische Chemie, Universität Göttingen, W-3400 Göttingen
来源：
CHEMICAL PHYSICS LETTERS | 1993年 / 209卷 / 1-2期
关键词：
D O I：
10.1016/0009-2614(93)87212-L
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
An accurate equilibrium geometry has been obtained for HCCF by combination of experimental and ab initio data at the CCSD(T) level: r(e)(CH) = 1.0591 angstrom, R1e(CC) = 1.1961 angstrom and R2e(CF) = 1.2765 angstrom. Calculated and experimental spectroscopic constants for various isotopomers of monofluoroacetylene compare well with each other and many predictions are made. The performance of CCSD(T) for the equilibrium geometries of ten different molecules is examined and excellent agreement with the best available equilibrium structures is found.
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页码：117 / 125
页数：9
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