APPROXIMATE RELATIONS BETWEEN ORBITAL SCF ENERGIES AND TOTAL SCF ENERGIES IN MOLECULES

被引：18

作者：

BOYD, DB ^{[1
]}

机构：

[1] ELI LILLY & CO,LILLY RES LAB,INDIANAPOLIS,IN 46206

来源：

JOURNAL OF CHEMICAL PHYSICS | 1977年 / 67卷 / 04期

关键词：

D O I：

10.1063/1.435049

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

页码：1787 / 1788

页数：2

共 29 条

[1] DERIVATION OF EXTENDED HUCKEL METHOD WITH CORRECTIONS - ONE ELECTRON MOLECULAR-ORBITAL THEORY FOR ENERGY-LEVEL AND STRUCTURE DETERMINATIONS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (03) : 1187 - 1188
[2] MOLECULAR-ORBITAL STUDIES OF DISSOCIATIVE CHEMISORPTION OF FIRST PERIOD DIATOMIC-MOLECULES AND ETHYLENE ON (100) W AND NI SURFACES
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[3] DESCRIPTION OF DIATOMIC-MOLECULES USING ONE ELECTRON CONFIGURATION ENERGIES WITH 2-BODY INTERACTIONS
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HOFFMANN, R
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (11) : 4271 - 4273
[4] EXTENDED HUCKEL THEORY + MOLECULAR HARTREE-FOCK SCF THEORY
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NEWTON, MD
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[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1964, 52 (04) : 890 - &
[5] ELECTRONIC STRUCTURES FOR ENERGY-RICH PHOSPHATES
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[J]. JOURNAL OF THEORETICAL BIOLOGY, 1969, 25 (03) : 403 - &
[6] ELECTRONIC-STRUCTURES OF CEPHALOSPORINS AND PENICILLINS .4. MODELING ACYLATION BY BETA-LACTAM RING
BOYD, DB
HERMANN, RB
PRESTI, DE
MARSH, MM
[J]. JOURNAL OF MEDICINAL CHEMISTRY, 1975, 18 (04) : 408 - 417
[7] ELECTRONIC-STRUCTURES OF CEPHALOSPORINS AND PENICILLINS .5. OPTICAL-ACTIVITY OF PENICILLIN NUCLEUS CHROMOPHORES
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RICHARDSON, FS
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (20) : 6100 - 6106
[8] NEAR-MINIMUM BASIS SET SCF CALCULATIONS ON HC1 AS A SOURCE OF TRANSFERABLE PARAMETERS
BOYD, DB
[J]. THEORETICA CHIMICA ACTA, 1971, 20 (03): : 273 - &
[9] MOLECULAR ORBITALS FOR LARGE MOLECULES .V. PARAMETERIZATION FROM SCF MATRICES OF RELATED SMALL MOLECULES
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (11) : 4955 - &
[10] ELECTROSTATIC CORRECTIONS TO EXTENDED HUCKEL THEORY
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[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1977, 11 (02) : 271 - 276

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