GENERALIZED MOLLER-PLESSET PERTURBATION-THEORY - 2ND ORDER RESULTS FOR 2-CONFIGURATION, OPEN-SHELL EXCITED SINGLET, AND DOUBLET WAVE-FUNCTIONS

被引:216
作者
WOLINSKI, K [1 ]
PULAY, P [1 ]
机构
[1] UNIV ARKANSAS, DEPT CHEM, FAYETTEVILLE, AR 72701 USA
关键词
D O I
10.1063/1.456696
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
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页码:3647 / 3659
页数:13
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共 71 条
[1]   THEORETICAL CALCULATION OF OZONE VIBRATIONAL INFRARED INTENSITIES [J].
ADLERGOLDEN, SM ;
LANGHOFF, SR ;
BAUSCHLICHER, CW ;
CARNEY, GD .
JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (01) :255-264
[2]   MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].
BARTLETT, RJ .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 :359-401
[3]   MANY-BODY PERTURBATION-THEORY, COUPLED-PAIR MANY-ELECTRON THEORY, AND IMPORTANCE OF QUADRUPLE EXCITATIONS FOR CORRELATION PROBLEM [J].
BARTLETT, RJ ;
PURVIS, GD .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (05) :561-581
[4]  
BARTLETT RJ, 1975, INT J QUANTUM CHEM, P183
[5]   LINKED-CLUSTER EXPANSIONS FOR NUCLEAR MANY-BODY PROBLEM [J].
BRANDOW, BH .
REVIEWS OF MODERN PHYSICS, 1967, 39 (04) :771-&
[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]   MANY-BODY RAYLEIGH-SCHRODINGER PERTURBATION CALCULATIONS OF THE CORRELATION-ENERGY OF OPEN-SHELL MOLECULES IN THE RESTRICTED ROOTHAAN-HARTREE-FOCK FORMALISM - APPLICATION TO HEATS OF REACTION AND ENERGIES OF ACTIVATION [J].
CARSKY, P ;
ZAHRADNIK, R ;
HUBAC, I ;
URBAN, M ;
KELLO, V .
THEORETICA CHIMICA ACTA, 1980, 56 (04) :315-328
[8]  
CARSKY P, 1982, CHEM PHYS LETT, V85, P17, DOI 10.1016/0009-2614(82)83452-0
[9]   CORRELATION EFFECTS IN IONIZATION OF HYDROCARBONS [J].
CEDERBAUM, LS ;
DOMCKE, W ;
SCHIRMER, J ;
VONNIESSEN, W ;
DIERCKSEN, GHF ;
KRAEMER, WP .
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (04) :1591-1603
[10]   PERTURBATION CORRECTIONS TO KOOPMANS THEOREM .3. EXTENSION TO MOLECULES CONTAINING SI, P, S, AND CL AND COMPARISON WITH OTHER METHODS [J].
CHONG, DP ;
HERRING, FG ;
MCWILLIAMS, D .
JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (09) :3567-3570