ELECTRONIC-STRUCTURE OF NOH (HYPONITROUS ACID MONOMER) IN THE GROUND-STATE

被引：56
作者：
BRUNA, PJ
MARIAN, CM
机构：
[1] Lehrsthul für Theoretische Chemie, Universität Bonn
来源：
CHEMICAL PHYSICS LETTERS | 1979年 / 67卷 / 01期
关键词：
D O I：
10.1016/0009-2614(79)87117-1
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 present MRD CI study confirms an earlier speculation of a paramagnetic NOH (GS). The X3A″ and 1A′ states are found at +97.1 kJ/mol (23.2 kcal/mol) and +180.8 kJ/mol (43.2 kcal/mol) above the X1A′ (HNO), respectively. The latter ΔEisomerization is 60-80% larger than prior SCF results. A De value of 125.3 ± 4 kJ/mol for NOH (3A″) → NO (2Π) + H (2S) has been estimated. © 1979.
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页码：109 / 114
页数：6
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