ABINITIO CALCULATIONS OF MINIMUM ENERGY PATH IN DOUBLET SURFACE FOR REACTION N(4S) + O2(3-SIGMA-G)-]NO(2-PIU) + O(3P)

被引:13
作者
BENIOFF, PA [1 ]
DAS, G [1 ]
WAHL, AC [1 ]
机构
[1] ARGONNE NATL LAB,DIV CHEM,ARGONNE,IL 60439
关键词
D O I
10.1063/1.435201
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
引用
收藏
页码:2449 / 2462
页数:14
相关论文
共 24 条
[11]  
DAS G, 1972, ANL7955 REP
[12]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
[14]   ELECTRONIC-STRUCTURE OF NITROGEN-DIOXIDE .1. MULTICONFIGURATION SELF-CONSISTENT-FIELD CALCULATION OF LOW-LYING ELECTRONIC STATES [J].
GILLISPIE, GD ;
KHAN, AU ;
WAHL, AC ;
HOSTENY, RP ;
KRAUSS, M .
JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (08) :3425-3444
[15]  
Jackels C. F., 1976, Journal of Chemical Physics, V64, P2908, DOI 10.1063/1.432552
[16]   THERMAL DECOMPOSITION OF NITRIC OXIDE [J].
KAUFMAN, F ;
KELSO, JR .
JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (09) :1702-1707
[17]   REACTIONS OF NITROGEN ATOMS .1. OXYGEN AND OXIDES OF NITROGEN [J].
KISTIAKOWSKY, GB ;
VOLPI, GG .
JOURNAL OF CHEMICAL PHYSICS, 1957, 27 (05) :1141-1149
[18]  
Kondratiev VN, 1972, RATE CONSTANTS GAS P
[19]  
KRAUSS M, 1973, ARLTR750202, V1
[20]   BARRIER HEIGHT FOR EXCHANGE-REACTION F+HF-]FH+F [J].
ONEIL, SV ;
SCHAEFER, HF ;
BENDER, CF .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1974, 71 (01) :104-106