Theoretical study of possible products of the combination of H2O and HCN

被引：5
|
作者：
Jensen, JO
Krishnan, PN
Burke, LA
机构：
[1] COPPIN STATE COLL, DEPT NAT SCI, BALTIMORE, MD 21216 USA
[2] RUTGERS STATE UNIV, DEPT CHEM, CAMDEN, NJ 08102 USA
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1996年 / 370卷 / 2-3期
关键词：
hydrogen cyanine; IR spectrum; thermodynamics;
D O I：
10.1016/S0166-1280(96)04706-9
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：
Twenty-two structures with the empirical formula H3CNO are presented. These structures are examined since they have the same formula as the H2O ... HCN complex. The H2O ... HCN potential energy surface is of interest to chemists studying the water catalyzed polymerization of HCN. Structures, thermodynamics, and vibrational spectra are examined.
引用
收藏
页码：245 / 252
页数：8
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