CALCULATED SPECTROSCOPIC CONSTANTS AND THE EQUILIBRIUM GEOMETRY OF HCNH+

被引：25
|
作者：
BOTSCHWINA, P
HEYL, A
HORN, M
FLUGGE, J
机构：
[1] Institut für Physikalische Chemie, Universität Göttingen, D-37077 Gottingen
来源：
JOURNAL OF MOLECULAR SPECTROSCOPY | 1994年 / 163卷 / 01期
关键词：
D O I：
10.1006/jmsp.1994.1013
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：
An accurate equilibrium geometry has been determined for HCNH+ by combination of experimental B0 values with αi values obtained from large-scale CCSD(T) calculations: rle(CH)1.0779(2) Å, Re(CN) 1.1340(1) Å, and r2e(NH) = 1.0123(3) Å. Various spectroscopic propertiesare predicted for different isotopomers of protonated hydrogen cyanide. In particular, B0 values are reported for nine experimentally unknown isotopomers with ca. 0.5-MHz accuracy. © 1994 Academic Press, Inc.
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页码：127 / 137
页数：11
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