CALCULATION OF NMR CHEMICAL-SHIFTS .3. CONFIGURATION-INTERACTION EFFECTS

被引：11

作者：

FUKUI, H

机构：

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1983年 / 23卷 / 02期

关键词：

D O I：

10.1002/qua.560230233

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：633 / 637

页数：5

相关论文

共 17 条

[1] PERTURBED HARTREE-FOCK THEORY .I. DIAGRAMMATIC DOUBLE-PERTURBATION ANALYSIS [J].

CAVES, TC ;

KARPLUS, M .

JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (09) :3649-&

[2] SELF-CONSISTENT MOLECULAR ORBITAL METHODS .11. MOLECULAR ORBITAL THEORY OF NMR CHEMICAL SHIFTS [J].

DITCHFIELD, R ;

MILLER, DP ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (10) :4186-+

[3] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .7. CONVERGENCE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS IN CALCULATIONS OF FIRST-ORDER AND SECOND-ORDER PROPERTIES [J].

DITCHFIELD, R ;

MILLER, DP ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (02) :613-+

[4] MOLECULAR-ORBITAL THEORY OF MAGNETIC SHIELDING AND MAGNETIC SUSCEPTIBILITY [J].

DITCHFIELD, R .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (11) :5688-+

[5] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[6] CALCULATION OF NMR CHEMICAL-SHIFTS .2. COMPARISON OF THE SOS AND FP METHODS [J].

FUKUI, H ;

YOSHIDA, H ;

MIURA, K .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (12) :6988-6989

[7] INVESTIGATION OF SELF-CONSISTENT FIELD PERTURBATION-THEORY APPLIED TO CALCULATION OF NUCLEAR SPIN-SPIN COUPLING-CONSTANTS [J].

GUEST, MF ;

SAUNDERS, VR ;

OVERILL, RE .

MOLECULAR PHYSICS, 1978, 35 (02) :427-443

[8]

HIRSCHFELDER JO, 1964, ADV QUANTUM CHEM, V1, P255

[9] LARGE CONFIGURATION INTERACTION CALCULATIONS OF NUCLEAR SPIN - SPIN COUPLING-CONSTANTS .1. HD MOLECULE [J].

KOWALEWSKI, J ;

ROOS, B ;

SIEGBAHN, P ;

VESTIN, R .

CHEMICAL PHYSICS, 1974, 3 (01) :70-77

[10] FINITE PERTURBATION-CONFIGURATION INTERACTION CALCULATIONS OF NUCLEAR SPIN-SPIN COUPLING-CONSTANTS .1. 1ST ROW HYDRIDES AND THE HYDROGEN MOLECULE [J].

KOWALEWSKI, J ;

LAAKSONEN, A ;

ROOS, B ;

SIEGBAHN, P .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (07) :2896-2902