CALCULATED SPECTROSCOPIC PROPERTIES FOR NCCN, CNCN, CNNC AND HNCCN

被引：62

作者：

BOTSCHWINA, P

SEBALD, P

机构：

[1] Fachbereich Chemie der Universität Kaiserslautern

来源：

CHEMICAL PHYSICS | 1990年 / 141卷 / 2-3期

关键词：

D O I：

10.1016/0301-0104(90)87066-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：

Ab initio calculations employing the coupled electron pair approximation (CEPA) have been carried out for NCCN, CNCN, CNNC and HNCCN+. CNCN and CNNC are less stable than NCCN by 102 and 302 kJ mol-1, respectively, and various spectroscopic properties are predicted for these species. The most intense IR absorption of HNCCN+ is provided by the ν1 band with origin predicted at 3445 ± 5 cm-1 (intensity: 898 km mol-1). The calculated proton affinity of NCCN at 298 K is 657 kJ mol-1, in reasonable agreement with a recent experimental value of 674 ± 8 kJ mol-1. © 1990.

引用

页码：311 / 323

页数：13

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