A-PRIORI CALCULATIONS OF MOLECULAR PHYSICAL CONSTANTS .2. IMPROVEMENT IN CHEMICAL-SHIFT CALCULATIONS USING A MODIFIED VERSION OF CNDO-S METHOD

被引：11

作者：

POUZARD, G ^{[1
]}

RAJZMANN, M ^{[1
]}

机构：

[1] UNIV PROVENCE,UER CHIM,CTR ST JEROME,F-13397 MARSEILLE,FRANCE

来源：

ORGANIC MAGNETIC RESONANCE | 1976年 / 8卷 / 05期

关键词：

D O I：

10.1002/mrc.1270080512

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

引用

页码：271 / 272

页数：2

共 11 条

[1]

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[2]

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[3] USE OF CNDO METHOD IN SPECTROSCOPY .6. FURTHER N-PI TRANSITIONS [J].

ELLIS, RL ;

JAFFE, HH ;

KUEHNLEN.G .

THEORETICA CHIMICA ACTA, 1972, 26 (02) :131-&

[4]

LEVY GC, 1972, C13 NMR ORGANIC CHEM

[5] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .I. INVARIANT PROCEDURES [J].

POPLE, JA ;

SANTRY, DP ;

SEGAL, GA .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) :S129-+

[6] A-PRIORI CALCULATIONS OF MOLECULAR-CONSTANTS BASED ON SEMIEMPIRICAL SCF METHODS .1. INFLUENCE OF D-ORBITALS IN CHLOROETHYLENE SERIES [J].

RAJZMANN, M ;

POUZARD, G .

THEORETICA CHIMICA ACTA, 1973, 32 (02) :135-144

[7]

RAJZMANN M, 1975, J CHIM PHYS, V1, P101

[8]

RAMSEY NF, 1950, PHYS REV, V78, P679

[9] A NOTE ON THE FLUORINE RESONANCE SHIFTS [J].

SAIKA, A ;

SLICHTER, CP .

JOURNAL OF CHEMICAL PHYSICS, 1954, 22 (01) :26-28

[10]

STOTHERS JB, 1972, C13 NMR SPECTROSCOPY

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