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：
引用
收藏
页码：151 / 171
页数：21
相关论文
共 203 条
[1]   DIRAC-SLATER MODEL CALCULATIONS OF IONIZATION ENERGIES FOR CESIUM-HALIDE MOLECULES [J].
ADACHI, H ;
ROSEN, A ;
ELLIS, DE .
MOLECULAR PHYSICS, 1977, 33 (01) :199-205
[2]   CHI-ALPHA MULTIPLE-SCATTERING STUDY OF HEXACYANOFERRATE(III) [J].
AIZMAN, A ;
CASE, DA .
INORGANIC CHEMISTRY, 1981, 20 (02) :528-533
[3]  
AIZMAN A, 1982, J AM CHEM SOC
[4]   MUFFIN-TIN ORBITALS AND MOLECULAR CALCULATIONS - GENERAL FORMALISM [J].
ANDERSEN, OK ;
WOOLLEY, RG .
MOLECULAR PHYSICS, 1973, 26 (04) :905-927
[5]   EFFICIENT NUMERICAL MULTICENTER BASIS SET FOR MOLECULAR-ORBITAL CALCULATIONS - APPLICATION TO FECL4 [J].
AVERILL, FW ;
ELLIS, DE .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (12) :6412-6418
[6]   Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].
Baerends, E. J. ;
Ellis, D. E. ;
Ros, P. .
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 [J].
Baerends, E. J. ;
Ros, P. .
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 [J].
BAERENDS, EJ ;
ROS, P .
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 [J].
BAMZAI, AS ;
DEB, BM .
REVIEWS OF MODERN PHYSICS, 1981, 53 (01) :95-126
12345678910