SCALING ALL CORRELATION-ENERGY IN PERTURBATION-THEORY CALCULATIONS OF BOND-ENERGIES AND BARRIER HEIGHTS

被引：200

作者：

GORDON, MS

TRUHLAR, DG

机构：

[1] UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA

[2] UNIV MINNESOTA, INST SUPERCOMP, MINNEAPOLIS, MN 55455 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1986年 / 108卷 / 18期

关键词：

D O I：

10.1021/ja00278a007

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：5412 / 5419

页数：8

共 66 条

[1] [Anonymous], 1978, J CHEM THERMODYN, V10, P903
[2] MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES
BARTLETT, RJ
[J]. ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 : 359 - 401
[3] COMPARISON OF HIGH-ORDER MANY-BODY PERTURBATION-THEORY AND CONFIGURATION INTERACTION FOR H2O
BARTLETT, RJ
SHAVITT, I
[J]. CHEMICAL PHYSICS LETTERS, 1977, 50 (02) : 190 - 198
[4] EVALUATED KINETIC AND PHOTOCHEMICAL DATA FOR ATMOSPHERIC CHEMISTRY .1. CODATA TASK GROUP ON CHEMICAL-KINETICS
BAULCH, DL
COX, RA
CRUTZEN, PJ
HAMPSON, RF
KERR, JA
TROE, J
WATSON, RT
[J]. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 1982, 11 (02) : 327 - 496
[5] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS
BINKLEY, JS
POPLE, JA
HEHRE, WJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) : 939 - 947
[6] MOLLER-PLESSET THEORY FOR ATOMIC GROUND-STATE ENERGIES
BINKLEY, JS
POPLE, JA
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (02) : 229 - 236
[7] BINKLEY JS, 1983, UNPUB GAUSSIAN 82
[8] PNO-CEPA CALCULATION OF COLLINEAR POTENTIAL-ENERGY BARRIERS FOR THERMONEUTRAL EXCHANGE-REACTIONS
BOTSCHWINA, P
MEYER, W
[J]. CHEMICAL PHYSICS, 1977, 20 (01) : 43 - 52
[9] A NEW SEMI-EMPIRICAL METHOD OF CORRECTING LARGE-SCALE CONFIGURATION-INTERACTION CALCULATIONS FOR INCOMPLETE DYNAMIC CORRELATION OF ELECTRONS
BROWN, FB
TRUHLAR, DG
[J]. CHEMICAL PHYSICS LETTERS, 1985, 117 (04) : 307 - 313
[10] THE GROUND-STATE OF THE CN+ ION - A MULTI-REFERENCE CI STUDY
BRUNA, PJ
PEYERIMHOFF, SD
BUENKER, RJ
[J]. CHEMICAL PHYSICS LETTERS, 1980, 72 (02) : 278 - 284

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