STUDY OF THE SEMI-EMPIRICAL HAM-3 MO METHOD

被引：48

作者：

CHONG, DP

机构：

[1] Department of Chemistry, University of British Columbia, Vancouver, British Columbia, V6T 1W5

来源：

THEORETICA CHIMICA ACTA | 1979年 / 51卷 / 01期

关键词：

HAM/3; method;

D O I：

10.1007/BF02399130

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：

The semiempirical HAM/3 molecular orbital method, recently proposed by Åsbrink and coworkers, is studied. The speed and accuracy are confirmed by computations of vertical ionization potentials of some small molecules, sixteen 22-electron molecules, and the carbazole molecule. The negative comments of de Bruijn are examined and found to be partly valid but generally overcritical. Other aspects of HAM/3 are also discussed. © 1979, Springer-Verlag. All rights reserved.

引用

页码：55 / 64

页数：10

共 56 条

[1] HAM-3, A SEMIEMPIRICAL MO THEORY .I. SCF METHOD
ASBRINK, L
FRIDH, C
LINDHOLM, E
[J]. CHEMICAL PHYSICS LETTERS, 1977, 52 (01) : 63 - 68
[2] HAM-3, A SEMIEMPIRICAL MO THEORY .2. PHOTOELECTRON-SPECTRA
ASBRINK, L
FRIDH, C
LINDHOLM, E
[J]. CHEMICAL PHYSICS LETTERS, 1977, 52 (01) : 69 - 71
[3] VALENCE EXCITATION OF LINEAR-MOLECULES .1. EXCITATION AND UV SPECTRA OF N2, CO, ACETYLENE AND HCN
ASBRINK, L
FRIDH, C
LINDHOLM, E
[J]. CHEMICAL PHYSICS, 1978, 27 (02) : 159 - 168
[4] ASBRINK L, 1978, Z NATURFORSCH A, V33, P172
[5] HAM-3, A SEMIEMPIRICAL MO THEORY .3. UNOCCUPIED ORBITALS
ASBRINK, L
FRIDH, C
LINDHOLM, E
[J]. CHEMICAL PHYSICS LETTERS, 1977, 52 (01) : 72 - 75
[6] ASBRINK L, INT J QUANTUM CHEM
[7] ASBRINK L, UNPUBLISHED
[8] ELECTRONIC STATES OF RADICAL CATIONS OF 1,3-DIPOLES - HCNO, CH2N2, AND N3H, STUDIED BY PHOTOELECTRON-SPECTROSCOPY
BASTIDE, J
MAIER, JP
[J]. CHEMICAL PHYSICS, 1976, 12 (02) : 177 - 190
[9] AB-INITIO CALCULATIONS FOR ELECTRONIC-STRUCTURE OF CARBAZOLE AND TRINITROFLUORENONE
BATRA, IP
BAGUS, PS
CLEMENTI, E
SEKI, H
[J]. THEORETICA CHIMICA ACTA, 1974, 32 (04): : 279 - 293
[10] EXPERIMENTAL POTENTIAL ENERGY CURVES FOR X2-PI AND 2-SIGMA+ STATES OF HF+
BERKOWITZ, J
[J]. CHEMISTRY AND PHYSICS OF LIPIDS, 1971, 11 (01) : 21 - +

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