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：

引用

页码：73 / 84

页数：12

共 24 条

[1] STUDY OF CONTACT-TERM CONTRIBUTION TO HYPERFINE STRUCTURE OBTAINED FROM SPIN-UNRESTRICTED HARTREE-FOCK WAVE FUNCTIONS [J].

BAGUS, PS ;

LIU, B ;

SCHAEFER, HF .

PHYSICAL REVIEW A-GENERAL PHYSICS, 1970, 2 (03) :555-&

[2] THEORETICAL-STUDY OF THE NITROGEN ATOM HYPERFINE COUPLING-CONSTANT [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR ;

PARTRIDGE, H ;

CHONG, DP .

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 [J].

CARMICHAEL, I .

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 [J].

CHIPMAN, DM .

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 [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[8] A MULTIREFERENCE CL DETERMINATION OF THE ISOTROPIC HYPERFINE CONSTANTS FOR 1ST ROW ATOMS B-F [J].

FELLER, D ;

DAVIDSON, ER .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (12) :7580-7587

[9] CORE POLARIZATION AND HYPERFINE STRUCTURE OF B,C,N,O, AND F ATOMS [J].

GODDARD, WA .

PHYSICAL REVIEW, 1969, 182 (01) :48-&

[10] B ATOMS, B-2 AND H-2BO MOLECULES - ESR AND OPTICAL-SPECTRA AT 4 DEGREESK [J].

GRAHAM, WRM ;

WELTNER, W .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (04) :1516-1521

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