ELECTRONIC-STRUCTURE CALCULATIONS USING THE X-ALPHA METHOD

被引：180

作者：

CASE, DA

机构：

来源：

ANNUAL REVIEW OF PHYSICAL CHEMISTRY | 1982年 / 33卷

关键词：

D O I：

10.1146/annurev.pc.33.100182.001055

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：151 / 171

页数：21

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共 203 条

[1] DIRAC-SLATER MODEL CALCULATIONS OF IONIZATION ENERGIES FOR CESIUM-HALIDE MOLECULES
ADACHI, H
ROSEN, A
ELLIS, DE
[J]. MOLECULAR PHYSICS, 1977, 33 (01) : 199 - 205
[2] CHI-ALPHA MULTIPLE-SCATTERING STUDY OF HEXACYANOFERRATE(III)
AIZMAN, A
CASE, DA
[J]. INORGANIC CHEMISTRY, 1981, 20 (02) : 528 - 533
[3] AIZMAN A, 1982, J AM CHEM SOC
[4] MUFFIN-TIN ORBITALS AND MOLECULAR CALCULATIONS - GENERAL FORMALISM
ANDERSEN, OK
WOOLLEY, RG
[J]. MOLECULAR PHYSICS, 1973, 26 (04) : 905 - 927
[5] EFFICIENT NUMERICAL MULTICENTER BASIS SET FOR MOLECULAR-ORBITAL CALCULATIONS - APPLICATION TO FECL4
AVERILL, FW
ELLIS, DE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (12) : 6412 - 6418
[6] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure
Baerends, E. J.
Ellis, D. E.
Ros, P.
[J]. CHEMICAL PHYSICS, 1973, 2 (01) : 41 - 51
[7] Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules
Baerends, E. J.
Ros, P.
[J]. CHEMICAL PHYSICS, 1973, 2 (01) : 52 - 59
[8] ELECTRONIC-STRUCTURE OF TRANSITION-METAL CARBONYL-COMPLEXES - COMPARISON OF HARTREE-FOCK-SLATER CALCULATIONS WITH UV PHOTOELECTRON-SPECTRA AND IR AND RAMAN DATA
BAERENDS, EJ
ROS, P
[J]. MOLECULAR PHYSICS, 1975, 30 (06) : 1735 - 1747
[9] BAERENDS EJ, 1978, INT J QUANTUM CHEM, V12, P169
[10] THE ROLE OF SINGLE-PARTICLE DENSITY IN CHEMISTRY
BAMZAI, AS
DEB, BM
[J]. REVIEWS OF MODERN PHYSICS, 1981, 53 (01) : 95 - 126

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