Ab initio calculations of the electronic states of acetyl radical

被引：15
|
作者：
Mao, WT [1 ]
Li, Q
Kong, FN
Huang, MB
机构：
[1] Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
[2] Chinese Acad Sci, USTC, Grad Sch, Beijing 100039, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 1998年 / 283卷 / 1-2期
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1016/S0009-2614(97)01313-4
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：
Four excited states, A(2)A ", B(2)A', C(2)A', and D(2)A " of the acetyl radical CH3CO, which is the intermediate of the Norrish type I photolysis reaction of acetone, were found by MR(SD)CI calculations. Their vertical excitation energy from the ground state X(2)A' is 60.0, 113.0, 154.5 and 161.4 kcal/mol, respectively. The A(2)A " state is a bound state while the X(2)4' state has a low dissociative energy barrier to form CH3 and CO. Based on these calculations, a state-specific reaction path of one photon and two photon photodissociation of acetone is described. (C) 1998 Elsevier Science B.V.
引用
收藏
页码：114 / 118
页数：5
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