MP2 CALCULATION OF NUCLEAR MAGNETIC SHIELDING CONSTANTS INVOLVING GAUGE-INVARIANT BASES

被引：20

作者：

VAUTHIER, EC

COMEAU, M

ODIOT, S

FLISZAR, S

机构：

来源：

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 1988年 / 66卷 / 07期

关键词：

D O I：

10.1139/v88-287

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：1781 / 1785

页数：5

共 39 条

[1] SCF AND CI CALCULATIONS OF THE ONE-ELECTRON PROPERTIES OF CARBON-MONOXIDE AS A FUNCTION OF INTER-NUCLEAR DISTANCE [J].

AMOS, RD .

CHEMICAL PHYSICS LETTERS, 1979, 68 (2-3) :536-539

[2]

BOUCEKKINEYAKER G, 1985, INT J QUANTUM CHEM, V23, P365

[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] SELF-CONSISTENT PERTURBATION-THEORY OF DIAMAGNETISM .1. GAUGE-INVARIANT LCAO METHOD FOR NMR CHEMICAL-SHIFTS [J].

DITCHFIELD, R .

MOLECULAR PHYSICS, 1974, 27 (04) :789-807

[5] MOLECULAR-ORBITAL THEORIES OF NMR CHEMICAL-SHIFTS [J].

DITCHFIELD, R .

CHEMICAL PHYSICS LETTERS, 1972, 15 (02) :203-+

[6]

DITCHFIELD R, 1972, CHEM PHYS LETT, V17, P942

[7] SPIN-ROTATION INTERACTION + MAGNETIC SHIELDING IN MOLECULES [J].

FLYGARE, WH .

JOURNAL OF CHEMICAL PHYSICS, 1964, 41 (03) :793-&

[8] CALCULATION OF NMR CHEMICAL-SHIFTS .4. HYDRONIUM AND HYDROXYL IONS [J].

FUKUI, H ;

MIURA, K ;

TADA, F .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (12) :6112-6114

[9]

Fukui H., 1987, Magnetic Resonance Review, V11, P205

[10] CALCULATION OF NMR CHEMICAL-SHIFTS .3. CONFIGURATION-INTERACTION EFFECTS [J].

FUKUI, H .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 23 (02) :633-637

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