CALCULATIONS OF DEUTERIUM QUADRUPOLE COUPLING-CONSTANTS EMPLOYING SEMI-EMPIRICAL MOLECULAR-ORBITAL THEORY

被引：35

作者：

BARFIELD, M ^{[1
]}

GOTTLIEB, HPW ^{[1
]}

DODDRELL, DM ^{[1
]}

机构：

[1] GRIFFITH UNIV, SCH SCI, BRISBANE 4111, Qld, AUSTRALIA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1978年 / 69卷 / 10期

关键词：

D O I：

10.1063/1.436440

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：4504 / 4515

页数：12

共 57 条

[1] APPROXIMATE HARTREE-FOCK WAVEFUNCTIONS ONE-ELECTRON PROPERTIES AND ELECTRONIC STRUCTURE OF WATER MOLECULE [J].

AUNG, S ;

PITZER, RM ;

CHAN, SI .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (05) :2071-+

[2] CORE MODEL FOR SINGLE-CENTER CALCULATIONS OF ELECTRIC FIELD GRADIENTS . APPLICATION TO LID [J].

AVGEROPOULOS, GN ;

EBBING, DD .

JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (08) :3493-+

[3] MAGNETIC SHIELDING AND SHIELDING ANISOTROPIES BY SEMIEMPIRICAL MOLECULAR-ORBITAL THEORY .1. INCLUSION OF 2-CENTER INTEGRALS OF TYPE (-PHI-B-THETA-A-PHI-B) [J].

BARFIELD, M ;

GRANT, DM .

JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (07) :3322-3329

[4]

BARFIELD M, 1971, J CHEM PHYS, V55, P4682, DOI 10.1063/1.1676828

[5] ANISOTROPY OF C-13 AND PROTON HYPERFINE COUPLING CONSTANTS IN ORGANIC RADICALS [J].

BARFIELD, M .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (10) :3836-&

[6] THE EVALUATION OF INTEGRALS OCCURRING IN THE THEORY OF MOLECULAR STRUCTURE .1.2. [J].

BARNETT, MP ;

COULSON, CA .

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1951, 243 (864) :221-249

[7] FIELD GRADIENTS AT THE DEUTERON IN MOLECULES [J].

BERSOHN, R .

JOURNAL OF CHEMICAL PHYSICS, 1960, 32 (01) :85-88

[8] GROUND-STATES OF MOLECULES .25. MINDO-3 - IMPROVED VERSION OF MINDO SEMIEMPIRICAL SCF-MO METHOD [J].

BINGHAM, RC ;

DEWAR, MJS ;

LO, DH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1285-1293

[9] ELECTRIC-FIELD GRADIENTS IN LIQUIDS BY DEUTERON QUADRUPOLE RELAXATION [J].

BONERA, G ;

RIGAMONTI, A .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (01) :175-+

[10]

BUCKINGHAM AD, 1974, CRITICAL EVALUATION, P506

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