MAGNETIC-PROPERTIES OF LIH, HF, AND PH3 IN ITS C3V AND D3H STRUCTURE

被引：35

作者：

KEIL, F ^{[1
]}

AHLRICHS, R ^{[1
]}

机构：

[1] UNIV KARLSRUHE,INST PHYS CHEM & ELEKTROCHEM,D-7500 KARLSRUHE,FED REP GER

来源：

JOURNAL OF CHEMICAL PHYSICS | 1979年 / 71卷 / 06期

关键词：

D O I：

10.1063/1.438624

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：

Results of CHF computations for NMR shielding constants u and magnetic susceptibilities x are reported for LiH, HF, and PH3 (C3v and D3h) as obtained from very extended GTO basis sets. The discussion of results concentrates on problems such as basis saturation and gauge invariance, especially with respect to molecules containing second row atoms such as P. © 1979 American Institute of Physics.

引用

页码：2671 / 2675

页数：5

共 25 条

[1]

Appleman B. R., 1974, ADV MAG RESONANCE, V7, P231, DOI DOI 10.1016/B978-0-12-025507-8.50010-3

[2] PERTURBATION THEORY CALCULATIONS [J].

DALGARNO, A .

JOURNAL OF CHEMICAL PHYSICS, 1961, 35 (05) :1898-&

[3] AB-INITIO COMPUTATION OF SOME MAGNETIC-PROPERTIES AND THEIR VARIATION WITH AN ELECTRIC-FIELD - HYDROGEN-FLUORIDE MOLECULE [J].

DAY, B ;

BUCKINGHAM, AD .

MOLECULAR PHYSICS, 1976, 32 (02) :343-351

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

DITCHFIELD, R .

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

[5] 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

[6] Concerning the magnetism of halogen hydrogen [J].

Ehrlich, P .

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 1942, 249 (02) :219-224

[7]

GIESEKE TD, 1972, J AM CHEM SOC, V94, P777

[8] Calculation of magnetic shielding constants of the LiH molecule [J].

Gruninger, J. ;

Hameka, H. F. .

CHEMICAL PHYSICS LETTERS, 1967, 1 (01) :14-15

[9] CALCULATION OF MAGNETIC SUSCEPTIBILITIES OF DIATOMIC MOLECULES .1. GENERAL THEORY [J].

HAMEKA, HF .

PHYSICA, 1962, 28 (09) :908-&

[10] VIBRATIONAL CORRECTIONS TO NUCLEAR-MAGNETIC SHIELDING AND SPIN-ROTATION CONSTANTS FOR HYDROGEN FLUORIDE - SHIELDING SCALE FOR 19F [J].

HINDERMA.DK ;

CORNWELL, CD .

JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (09) :4148-&

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