CAN THE COUPLED CLUSTER METHOD IMPROVE MANY-BODY PERTURBATION-THEORY REACTION ENERGIES SIGNIFICANTLY - THE H2CO-]H-2+ CO REACTION

被引:14
作者
URBAN, M
KELLO, V
CERNUSAK, I
NOGA, J
DIERCKSEN, GHF
机构
[1] SLOVAK ACAD SCI, CTR CHEM RES, INST INORGAN CHEM, CS-84236 BRATISLAVA, CZECHOSLOVAKIA
[2] MAX PLANCK INST PHYS & ASTROPHYS, INST ASTROPHYS, D-8046 GARCHING, GERMANY
关键词
D O I
10.1016/0009-2614(87)85169-2
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:346 / 351
页数:6
相关论文
共 23 条
[1]   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
[2]  
BINKLEY JS, 1983, INT J QUANTUM CHEM, P331
[3]   SINGLET-TRIPLET ENERGY-GAP IN METHYLENE USING MANY-BODY METHODS [J].
COLE, SJ ;
PURVIS, GD ;
BARTLETT, RJ .
CHEMICAL PHYSICS LETTERS, 1985, 113 (03) :271-274
[4]   GENERAL HARMONIC FORCE-FIELD OF FORMALDEHYDE [J].
DUNCAN, JL ;
MALLINSON, PD .
CHEMICAL PHYSICS LETTERS, 1973, 23 (04) :597-599
[7]   MEASUREMENTS OF HEATS OF COMBUSTION BY FLAME CALORIMETRY .6. FORMALDEHYDE, GLYOXAL [J].
FLETCHER, RA ;
PILCHER, G .
TRANSACTIONS OF THE FARADAY SOCIETY, 1970, 66 (568) :794-&
[8]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .25. SUPPLEMENTARY FUNCTIONS FOR GAUSSIAN-BASIS SETS [J].
FRISCH, MJ ;
POPLE, JA ;
BINKLEY, JS .
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (07) :3265-3269
[9]   ABINITIO CALCULATION OF REACTION ENERGIES .3. BASIS SET DEPENDENCE OF RELATIVE ENERGIES ON THE FH2 AND H2CO POTENTIAL-ENERGY SURFACES [J].
FRISCH, MJ ;
BINKLEY, JS ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (04) :1882-1893
[10]   MOLECULAR-STRUCTURES OF GAS-PHASE POLYATOMIC-MOLECULES DETERMINED BY SPECTROSCOPIC METHODS [J].
HARMONY, MD ;
LAURIE, VW ;
KUCZKOWSKI, RL ;
SCHWENDEMAN, RH ;
RAMSAY, DA ;
LOVAS, FJ ;
LAFFERTY, WJ ;
MAKI, AG .
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 1979, 8 (03) :619-721