ABINITIO VIBRATION-ROTATION COUPLING-CONSTANTS AND THE EQUILIBRIUM GEOMETRIES OF NCCN AND CNCN

被引：83
|
作者：
BOTSCHWINA, P
FLUGGE, J
机构：
[1] Institut für Physikalische Chemie, Universität Göttingen, W-3400 Göttingen
来源：
CHEMICAL PHYSICS LETTERS | 1991年 / 180卷 / 06期
关键词：
D O I：
10.1016/0009-2614(91)85015-O
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：
The equilibrium geometries of NCCN and CNCN were calculated from experimental ground-state rotational constants and ab initio values for the vibration-rotation coupling constants. For NCCN, R1e(NC) = 1.1578(5) angstrom and R2e(CC) = 1.3839(5) angstrom were obtained, where estimated error bars are given in parentheses. The calculated equilibrium bond lengths of CNCN are R1e(CN) = 1.1813(5) angstrom, R2e(NC) = 1.3116(5) angstrom and R3e(CN) = 1.1581(5) angstrom. Ground-state rotational and centrifugal distortion constants are predicted with high accuracy for various isotopomers of NCCN.
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页码：589 / 593
页数：5
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