A CORRELATED AB-INITIO STUDY OF LINEAR CARBON-CHAIN RADICALS CNH (N=2-7)

被引：129
|
作者：
WOON, DE
机构：
[1] Molecular Research Institute, Palo Alto, CA 94304
来源：
CHEMICAL PHYSICS LETTERS | 1995年 / 244卷 / 1-2期
基金：
美国国家航空航天局;
关键词：
D O I：
10.1016/0009-2614(95)00906-K
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：
Linear carbon-chain radicals CnH for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from (2) Sigma(+) to (2) Pi as the chain is extended. For C4H, the (2) Sigma(+) state was found to lie only 72 cm(-1) below the (2) Pi state in the estimated complete basis set limit for valence correlation. The C2H- and C3H- anions have also been characterized.
引用
收藏
页码：45 / 52
页数：8
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