ABINITIO CALCULATION OF THE EQUILIBRIUM GEOMETRY AND THE C-13, O-17, NA-23 AND LI-7 NMR SHIELDING TENSORS OF THE SYSTEMS NA+/CO AND LI+/CO

被引：12

作者：

WELLER, T ^{[1
]}

MEILER, W ^{[1
]}

PFEIFER, H ^{[1
]}

LISCHKA, H ^{[1
]}

HOLLER, R ^{[1
]}

机构：

[1] VIENNA UNIV,INST THEORET CHEM & STRAHLENCHEM,A-1090 VIENNA,AUSTRIA

来源：

CHEMICAL PHYSICS LETTERS | 1983年 / 95卷 / 06期

关键词：

D O I：

10.1016/0009-2614(83)80363-7

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：599 / 603

页数：5

共 14 条

[1] THEORY OF LINEAR ELECTRIC-FIELD SHIFTS IN C-13 NUCLEAR MAGNETIC-RESONANCE [J].

BATCHELOR, JG .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (12) :3410-3415

[2]

BOSACEK V, UNPUB J COLLOID INTE

[3] CHEMICAL SHIFTS IN THE NUCLEAR MAGNETIC RESONANCE SPECTRA OF MOLECULES CONTAINING POLAR GROUPS [J].

BUCKINGHAM, AD .

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1960, 38 (02) :300-307

[4] MOLECULAR SYMMETRY .2. GRADIENT OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES [J].

DUPUIS, M ;

KING, HF .

JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (09) :3998-4004

[5] COUPLED-HARTREE-FOCK CALCULATIONS OF SUSCEPTIBILITIES AND MAGNETIC SHIELDING CONSTANTS .1. THE 1ST ROW HYDRIDES LIH, BEH2, BH3, CH4, NH3, H2O AND HF, AND THE HYDROCARBONS C2H2, C2H4 AND C2H6 [J].

HOLLER, R ;

LISCHKA, H .

MOLECULAR PHYSICS, 1980, 41 (05) :1017-1040

[6] SCF METHOD FOR HOLE STATES [J].

HSU, HL ;

DAVIDSON, ER ;

PITZER, RM .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (02) :609-613

[7] NUMERICAL-INTEGRATION USING RYS POLYNOMIALS [J].

KING, HF ;

DUPUIS, M .

JOURNAL OF COMPUTATIONAL PHYSICS, 1976, 21 (02) :144-165

[8] C-13 NMR INVESTIGATIONS OF CARBON-MONOXIDE ADSORBED IN ZEOLITES [J].

MICHAEL, A ;

MEILER, W ;

MICHEL, D ;

PFEIFER, H .

CHEMICAL PHYSICS LETTERS, 1981, 84 (01) :30-32

[9] CONTRIBUTION OF ATOMIC ORBITAL INTEGRALS TO SYMMETRY ORBITAL INTEGRALS [J].

PITZER, RM .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (07) :3111-3112

[10] POLAR PROPERTIES OF CARBON-MONOXIDE [J].

POLITZER, P ;

KAMMEYER, CW ;

BAUER, J ;

HEDGES, WL .

JOURNAL OF PHYSICAL CHEMISTRY, 1981, 85 (26) :4057-4060

← 1 2 →