ANALYSIS OF THE INADEQUACIES OF SOME SEMI-EMPIRICAL MO METHODS AS THEORIES OF STRUCTURE AND REACTIVITY

被引：26

作者：

DEBRUIJN, S

机构：

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1984年 / 25卷 / 02期

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D O I：

10.1002/qua.560250209

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：

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页码：367 / 390

页数：24

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[1] HAM-4, AN IMPROVED SEMI-EMPIRICAL MO METHOD, BASED UPON SLATERS SHIELDING CONCEPT
ASBRINK, L
FRIDH, C
LINDHOLM, E
DEBRUIJN, S
CHONG, DP
[J]. PHYSICA SCRIPTA, 1980, 22 (05): : 475 - 482
[2] ENERGY EXPRESSION IN THE SEMIEMPIRICAL HAM-3 METHOD
ASBRINK, L
FRIDH, C
LINDHOLM, E
DEBRUIJN, S
[J]. CHEMICAL PHYSICS LETTERS, 1979, 66 (02) : 411 - 416
[3] ASBRINK L, 1982, TRITAFYS1001 ROYAL I
[4] FURTHER APPLICATION OF CNDO-S METHOD TO PHOTOELECTRON AND OPTICAL-SPECTRA OF BENZENE
BIGELOW, RW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (09) : 4241 - 4243
[5] GROUND-STATES OF MOLECULES .26. MINDO-3 CALCULATIONS FOR HYDROCARBONS
BINGHAM, RC
DEWAR, MJS
LO, DH
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) : 1294 - 1301
[6] GROUND-STATES OF MOLECULES .25. MINDO-3 - IMPROVED VERSION OF MINDO SEMIEMPIRICAL SCF-MO METHOD
BINGHAM, RC
DEWAR, MJS
LO, DH
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) : 1285 - 1293
[7] APPROXIMATE MOLECULAR ORBITAL THEORY FOR INORGANIC MOLECULES .1. ANALYSIS OF POSSIBLE INTEGRAL APPROXIMATIONS
BROWN, RD
ROBY, KR
[J]. THEORETICA CHIMICA ACTA, 1970, 16 (03): : 175 - +
[8] APPROXIMATE MOLECULAR ORBITAL THEORY FOR INORGANIC MOLECULES .2. METHODS OF EVALUATING BASIC PARAMETERS
BROWN, RD
ROBY, KR
[J]. THEORETICA CHIMICA ACTA, 1970, 16 (03): : 194 - +
[9] RE-EXAMINATION OF THE JUSTIFICATION OF NEGLECT OF DIFFERENTIAL-OVERLAP APPROXIMATIONS IN TERMS OF A POWER-SERIES EXPANSION IN S
CHANDLER, GS
GRADER, FE
[J]. THEORETICA CHIMICA ACTA, 1980, 54 (02): : 131 - 144
[10] POTENTIAL-ENERGY INTEGRALS IN SEMIEMPIRICAL MO METHODS
COFFEY, P
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (02) : 263 - 266

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