CALCULATION OF NUCLEAR-SPIN COUPLING-CONSTANTS FROM LCAO-SCF-X-ALPHA WAVEFUNCTIONS

被引：10

作者：

FUKUI, H ^{[1
]}

机构：

[1] KITAMI INST TECHNOL,KITAMI 090,JAPAN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1976年 / 65卷 / 02期

关键词：

D O I：

10.1063/1.433107

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：844 / 846

页数：3

共 16 条

[1]

[Anonymous], 1961, MATH COMPUT

[2] 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

[3] MOLECULAR SCHRODINGER EQUATION .8. A NEW METHOD FOR EVALUATION OF MULTIDIMENSIONAL INTEGRALS [J].

CONROY, H .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (12) :5307-&

[4] Discrete variational method for the energy-band problem with general crystal potentials [J].

Ellis, D. E. ;

Painter, G. S. .

PHYSICAL REVIEW B-SOLID STATE, 1970, 2 (08) :2887-2898

[5] CHEMICAL BONDING OF A MOLECULAR TRANSITION-METAL ION IN A CRYSTALLINE ENVIRONMENT [J].

JOHNSON, KH ;

SMITH, FC .

PHYSICAL REVIEW B, 1972, 5 (03) :831-&

[6] ANALYSIS OF ELECTRONIC EXCHANGE IN ATOMS [J].

LINDGREN, I ;

SCHWARZ, K .

PHYSICAL REVIEW A, 1972, 5 (02) :542-&

[7] GAUSSIAN EXPANSIONS OF ATOMIC ORBITALS [J].

OOHATA, K ;

TAKETA, H ;

HUZINAGA, S .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1966, 21 (11) :2306-&

[8]

OSTLUND NS, 1969, J MAGN RESON, V1, P298

[9] SELF-CONSISTENT PERTURBATION THEORY .2. NUCLEAR-SPIN COUPLING CONSTANTS [J].

POPLE, JA ;

MCIVER, JW ;

OSTLUND, NS .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (07) :2965-&

[10] SELF-CONSISTENT PERTURBATION THEORY .I. FINITEPERTURBATION METHODS [J].

POPLE, JA ;

MCIVER, JW ;

OSTLUND, NS .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (07) :2960-+

← 1 2 →