NEW COMPUTATIONAL APPROACH TO SLATERS SCF-CHI-ALPHA EQUATION

被引：374

作者：

SAMBE, H ^{[1
]}

FELTON, RH ^{[1
]}

机构：

[1] GEORGIA INST TECHNOL,SCH CHEM,ATLANTA,GA 30332

来源：

JOURNAL OF CHEMICAL PHYSICS | 1975年 / 62卷 / 03期

关键词：

D O I：

10.1063/1.430555

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：1122 / 1126

页数：5

共 24 条

[1] APPROXIMATE HARTREE-FOCK WAVEFUNCTIONS ONE-ELECTRON PROPERTIES AND ELECTRONIC STRUCTURE OF WATER MOLECULE
AUNG, S
PITZER, RM
CHAN, SI
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (05) : 2071 - +
[2] 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
[3] 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
[4] TRANSITION-STATE IN XALPHA METHOD
BEEBE, NHF
[J]. CHEMICAL PHYSICS LETTERS, 1973, 19 (02) : 290 - 294
[5] LIMITED EXPANSION OF DIATOMIC OVERLAP (LEDO) - NEAR-ACCURATE APPROXIMATE AB-INITIO LCAO MO METHOD .1. THEORY AND PRELIMINARY INVESTIGATIONS
BILLINGS.FP
BLOOR, JE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (11) : 5178 - &
[6] ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .3. A HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR N2(X1SIGMAG+) AND N2+(X2SIGMAG+A 2PIU B2SIGMAU+) MOLECULAR IONS
CADE, PE
SALES, KD
WAHL, AC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (05) : 1973 - &
[7] TOTAL ENERGY IN MULTIPLE-SCATTERING FORMALISM - APPLICATION TO WATER MOLECULE
CONNOLLY, JW
SABIN, JR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (11) : 5529 - &
[8] CONNOLLY JWD, 1972, INT J QUANTUM CHEM, V6, P201
[9] PHOTOELECTRON SPECTRA OF HALOGENS
CORNFORD, AB
FROST, DC
MCDOWELL, CA
RAGLE, JL
STENHOUS.IA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (06) : 2651 - &
[10] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES
DITCHFIELD, R
HEHRE, WJ
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) : 724 - +

← 1 2 3 →