MULTIREFERENCE CCI CALCULATIONS ON THE BOND DISTANCE AND DISSOCIATION-ENERGIES OF METHANE

被引:27
作者
SIEGBAHN, EM
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D O I
10.1016/0009-2614(85)85380-X
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:515 / 522
页数:8
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共 29 条
[1]  
BARTLETT RJ, 1979, J CHEM PHYS, V71, P281, DOI 10.1063/1.438069
[2]  
Bauschlicher C. W., COMMUNICATION
[3]   ON CORRELATION IN THE 1ST ROW TRANSITION-METAL ATOMS [J].
BAUSCHLICHER, CW ;
WALCH, SP ;
PARTIDGE, H .
JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (02) :1033-1039
[4]   SINGLET AND TRIPLET ENERGY SURFACES OF NIH2 [J].
BLOMBERG, MRA ;
SIEGBAHN, PEM .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (09) :5682-5692
[5]   SPECTROSCOPIC PROPERTIES OF THE METHYL RADICAL CALCULATED FROM UHF SCEP WAVEFUNCTIONS [J].
BOTSCHWINA, P ;
FLESCH, J ;
MEYER, W .
CHEMICAL PHYSICS, 1983, 74 (03) :321-338
[6]   DISSOCIATION POTENTIAL FOR BREAKING A C-H BOND IN METHANE [J].
BROWN, FB ;
TRUHLAR, DG .
CHEMICAL PHYSICS LETTERS, 1985, 113 (05) :441-446
[7]  
Davidson E.R., 1974, WORLD QUANTUM CHEM
[8]  
DUCH W, 1985, COMPUT PHYS REP, V2, P95
[9]   ABINITIO POTENTIAL-ENERGY CURVE FOR CH BOND-DISSOCIATION IN METHANE [J].
DUCHOVIC, RJ ;
HASE, WL ;
SCHLEGEL, HB ;
FRISCH, MJ ;
RAGHAVACHARI, K .
CHEMICAL PHYSICS LETTERS, 1982, 89 (02) :120-125