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

页码：114 / 118

页数：5

共 50 条

[41] Ab initio molecular orbital calculations of electronic effects on the kinetics of cyclopropylcarbinyl radical ring openings
Martinez, FN
Schlegel, HB
Newcomb, M
JOURNAL OF ORGANIC CHEMISTRY, 1998, 63 (11): : 3618 - 3623
[42] An ab initio investigation of the ground and first two excited electronic states of the difluoromethyl radical
Fudacz, PS
Dober, JD
Jarman, DL
Standard, JM
Quandt, RW
JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (45): : 9730 - 9735
[43] AB-INITIO STUDY OF SEVERAL ELECTRONIC STATES OF THE CF2 RADICAL
CAI, ZL
JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (32): : 8399 - 8402
[44] Ab Initio Calculations of Electronic Properties of Vanadium Oxides
Chiranjivi Lamsal
N. M. Ravindra
JOM, 2015, 67 : 3022 - 3029
[45] Ab initio calculations of the electronic effects in chloropyrimidines and chloropyrazines
Feshin V.P.
Feshina E.V.
Chemistry of Heterocyclic Compounds, 1999, 35 (6) : 695 - 698
[46] Ab Initio Calculations of Electronic Properties of Vanadium Oxides
Lamsal, Chiranjivi
Ravindra, N. M.
JOM, 2015, 67 (12) : 3022 - 3029
[47] Electronic and structural ab initio calculations of ReSiAl models
Neeson, Alec
Wang, Fei
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 257
[48] Ab initio calculations of the vibrational and electronic spectra of diketopiperazine
Hirst, JD
Persson, BJ
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (38): : 7519 - 7524
[49] Ab-initio calculations of electronic circular dichroism
Hansen, AE
Bak, KL
ENANTIOMER, 1999, 4 (05): : 455 - +
[50] Ab initio study of the electronic spectrum of the SiN radical
Cai, ZL
Martin, JML
Francois, JP
JOURNAL OF MOLECULAR SPECTROSCOPY, 1998, 188 (01) : 27 - 36

← 1 2 3 4 5 →