THE PHOTODISSOCIATION OF FORMALDEHYDE - A COUPLED CLUSTER STUDY INCLUDING CONNECTED TRIPLE EXCITATIONS OF THE TRANSITION-STATE BARRIER HEIGHT FOR H2CO-]H2+CO

被引:115
作者
SCUSERIA, GE
SCHAEFER, HF
机构
关键词
D O I
10.1063/1.455821
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 ;
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页码:3629 / 3636
页数:8
相关论文
共 39 条
[1]  
[Anonymous], 1986, JANAF THERMOCHEMICAL
[2]   PHOTOFRAGMENTATION DYNAMICS OF FORMALDEHYDE - CO(V,J) DISTRIBUTIONS AS A FUNCTION OF INITIAL ROVIBRONIC STATE AND ISOTOPIC-SUBSTITUTION [J].
BAMFORD, DJ ;
FILSETH, SV ;
FOLTZ, MF ;
HEPBURN, JW ;
MOORE, CB .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (07) :3032-3041
[3]   EVALUATED KINETIC AND PHOTOCHEMICAL DATA FOR ATMOSPHERIC CHEMISTRY .1. CODATA TASK GROUP ON CHEMICAL-KINETICS [J].
BAULCH, DL ;
COX, RA ;
CRUTZEN, PJ ;
HAMPSON, RF ;
KERR, JA ;
TROE, J ;
WATSON, RT .
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 1982, 11 (02) :327-496
[4]   ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH [J].
BROOKS, BR ;
LAIDIG, WD ;
SAXE, P ;
GODDARD, JD ;
YAMAGUCHI, Y ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4652-4653
[5]   T1 BARRIER HEIGHT, S1-T1 INTERSYSTEM CROSSING RATE, AND S0 RADICAL DISSOCIATION THRESHOLD FOR H2CO, D2CO, AND HDCO [J].
CHUANG, MC ;
FOLTZ, MF ;
MOORE, CB .
JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (07) :3855-3864
[6]   PHOTOFRAGMENTATION DYNAMICS OF FORMALDEHYDE - H2(V,J) DISTRIBUTIONS [J].
DEBARRE, D ;
LEFEBVRE, M ;
PEALAT, M ;
TARAN, JPE ;
BAMFORD, DJ ;
MOORE, CB .
JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (09) :4476-4487
[7]   DEVELOPMENT AND STATUS OF MINDO/3 AND MNDO [J].
DEWAR, MJS .
JOURNAL OF MOLECULAR STRUCTURE, 1983, 100 (JUL) :41-50
[8]  
Dunning T.H., 1977, MODERN THEORETICAL C, V3, P1, DOI DOI 10.1007/978-1-4757-0887-5_1