STRUCTURE AND PROPERTIES OF H5O2+

被引：7
|
作者：
PEETERS, D
LEROY, G
机构：
来源：
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE | 1991年 / 88卷 / 04期
关键词：
D O I：
10.1051/jcp/1991880411
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
An analysis of the H5O2+ system was performed using a quantum chemical approach. Optimized geometries were obtained from more and more elaborate basis sets at SCF as well as post SCF (MP2 and CI) levels of sophistication. While the system's symmetry is C(s) near the Hartree Fock limit, it becomes C2 once correlation is introduced. A vibrational analysis of this structure is further realized at MP2 level. The latter combined to a full MP4 calculation performed with the best basis set allows to obtain some thermodynamic insight to the formation reaction.
引用
收藏
页码：411 / 420
页数：10
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