CALCULATION OF MULTIPLET ENERGIES BY HARTREE-FOCK-SLATER METHOD

被引：931

作者：

ZIEGLER, T

RAUK, A

BAERENDS, EJ

机构：

[1] UNIV CALGARY,DEPT CHEM,CALGARY T2N 1N4,ALBERTA,CANADA

[2] FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS

来源：

THEORETICA CHIMICA ACTA | 1977年 / 43卷 / 03期

关键词：

D O I：

10.1007/BF00551551

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：261 / 271

页数：11

相关论文

共 15 条

[1] 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
[2] SINGLET-TRIPLET SPLITTINGS AS OBTAINED FROM X-ALPHA-SCATTERED WAVE METHOD - THEORETICAL-ANALYSIS
BAGUS, PS
BENNETT, BI
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (01) : 143 - 148
[3] W3DELTAU STATE OF MOLECULAR NITROGEN
BENESCH, WM
SAUM, KA
[J]. JOURNAL OF PHYSICS PART B ATOMIC AND MOLECULAR PHYSICS, 1971, 4 (05): : 732 - &
[4] HERZBERG G, 1966, ELECTRONIC SPECTRA E
[5] An experimental study of the higher excited states of benzene in a rare gas matrix
Katz, B.
Brith, M.
Ron, A.
Sharf, B.
Jortner, J.
[J]. CHEMICAL PHYSICS LETTERS, 1968, 2 (03) : 189 - 193
[6] Koster G. F., 1963, PROPERTIES 32 POINT
[7] ULTRAVIOLET SPECTRA AND EXCITED STATES OF ETHYLENE AND ITS ALKYL DERIVATIVES
MERER, AJ
MULLIKEN, RS
[J]. CHEMICAL REVIEWS, 1969, 69 (05) : 639 - &
[8] INTENSITY DISTRIBUTION IN ELECTRON-IMPACT SPECTRUM OF CARBON MONOXIDE AT HIGH-RESOLUTION AND SMALL SCATTERING ANGLES
MEYER, VD
SKERBELE, A
LASSETTRE, EN
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (03) : 805 - +
[9] PHOTOELECTRON AND OPTICAL-SPECTRA OF TICL4 AND VCL4
PARAMESWARAN, T
ELLIS, DE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (05) : 2088 - 2095
[10] SIMPLE BASIS SETS FOR MOLECULAR WAVEFUNCTIONS CONTAINING ATOMS FROM Z=2 TO Z=54
ROETTI, C
CLEMENTI, E
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (12) : 4725 - 4729