GAUSSIAN-BASIS SETS FOR CALCULATION OF SPIN-DENSITIES IN 1ST-ROW ATOMS

被引：132

作者：

CHIPMAN, DM

机构：

来源：

THEORETICA CHIMICA ACTA | 1989年 / 76卷 / 02期

关键词：

D O I：

10.1007/BF00532125

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：73 / 84

页数：12

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共 24 条

[1] STUDY OF CONTACT-TERM CONTRIBUTION TO HYPERFINE STRUCTURE OBTAINED FROM SPIN-UNRESTRICTED HARTREE-FOCK WAVE FUNCTIONS
BAGUS, PS
LIU, B
SCHAEFER, HF
[J]. PHYSICAL REVIEW A-GENERAL PHYSICS, 1970, 2 (03): : 555 - &
[2] THEORETICAL-STUDY OF THE NITROGEN ATOM HYPERFINE COUPLING-CONSTANT
BAUSCHLICHER, CW
LANGHOFF, SR
PARTRIDGE, H
CHONG, DP
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (05) : 2985 - 2992
[3] ISOTROPIC COUPLING-CONSTANTS FOR THE ATOMS B-F FROM CORRELATED CALCULATIONS BASED ON SPIN-UNRESTRICTED WAVE-FUNCTIONS
CARMICHAEL, I
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (01) : 190 - 193
[4] CHEUNG LM, 1979, INT J QUANTUM CHEM, V16, P1069
[5] SPIN-DENSITIES OF 1ST-ROW ATOMS CALCULATED FROM POLARIZATION-WAVE FUNCTIONS WITH ACCURATE NUMERICAL-METHODS
CHIPMAN, DM
[J]. PHYSICAL REVIEW A, 1989, 39 (02): : 475 - 480
[6] DAVIDSON ER, 1988, COMMUNICATION
[7] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +
[8] A MULTIREFERENCE CL DETERMINATION OF THE ISOTROPIC HYPERFINE CONSTANTS FOR 1ST ROW ATOMS B-F
FELLER, D
DAVIDSON, ER
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (12) : 7580 - 7587
[9] CORE POLARIZATION AND HYPERFINE STRUCTURE OF B,C,N,O, AND F ATOMS
GODDARD, WA
[J]. PHYSICAL REVIEW, 1969, 182 (01): : 48 - &
[10] B ATOMS, B-2 AND H-2BO MOLECULES - ESR AND OPTICAL-SPECTRA AT 4 DEGREESK
GRAHAM, WRM
WELTNER, W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (04) : 1516 - 1521