CALCULATION OF NMR CHEMICAL-SHIFTS AT 2ND-ORDER MANY-BODY PERTURBATION-THEORY USING GAUGE-INCLUDING ATOMIC ORBITALS

被引：443

作者：

GAUSS, J

机构：

[1] Institut für Physikalische Chemie, Universität Karlsruhe

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 191卷 / 06期

关键词：

D O I：

10.1016/0009-2614(92)85598-5

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：

Formulas for calculating NMR chemical shifts at second-order many-body perturbation theory using the gauge-including atomic orbital method are presented and their implementation is discussed. The method is applied to study correlation effects on calculated O-17 chemical shifts.

引用

页码：614 / 620

页数：7

共 56 条

[1] AHLRICHS R, IN PRESS
[2] ALMLOF J, 1989, CHEM PHYS LETT, V154, P83
[3] BARLETT RJ, 1989, J PHYS CHEM-US, V93, P1697
[4] NMR SHIELDING CALCULATIONS BEYOND COUPLED HARTREE-FOCK - 2ND-ORDER CORRELATION-EFFECTS IN LOCALIZED-ORBITAL LOCAL-ORIGIN CALCULATIONS OF MOLECULES CONTAINING PHOSPHORUS
BOUMAN, TD
HANSEN, AE
[J]. CHEMICAL PHYSICS LETTERS, 1990, 175 (04) : 292 - 299
[5] NONPLANARITY IN HUCKEL 2-PI AROMATIC SYSTEMS - AN NMR-IGLO-AB INITIO PROOF OF THE PUCKERED STRUCTURE OF CYCLOBUTADIENE DICATIONS
BREMER, M
SCHLEYER, PV
FLEISCHER, U
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (03) : 1147 - 1148
[6] Bremer M., 1987, ANGEW CHEM, V99, P795
[7] HOMOTROPENYLIUM CATION - STRUCTURE, STABILITY, AND MAGNETIC-PROPERTIES
CREMER, D
REICHEL, F
KRAKA, E
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (25) : 9459 - 9466
[8] CREMER D, 1987, CHEM PHYS LETT, V133, P296
[9] SELF-CONSISTENT PERTURBATION-THEORY OF DIAMAGNETISM .1. GAUGE-INVARIANT LCAO METHOD FOR NMR CHEMICAL-SHIFTS
DITCHFIELD, R
[J]. MOLECULAR PHYSICS, 1974, 27 (04) : 789 - 807
[10] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +

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