INFLUENCE OF THE INDO PARAMETERIZATION ON THE INDIRECT SPIN-SPIN COUPLING-CONSTANTS AS CALCULATED BY THE FPT INDO METHOD

被引:12
作者
CONTRERAS, RH
ENGELMANN, AR
SCUSERIA, GE
FACELLI, JC
机构
来源
ORGANIC MAGNETIC RESONANCE | 1980年 / 13卷 / 02期
关键词
D O I
10.1002/mrc.1270130216
中图分类号
O65 [分析化学];
学科分类号
070302 ; 081704 ;
摘要
引用
收藏
页码:137 / 142
页数:6
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共 33 条
[11]   ELECTRON-COUPLED INTERACTION BETWEEN NUCLEAR SPINS IN HD MOLECULE [J].
ISHIGURO, E .
PHYSICAL REVIEW, 1958, 111 (01) :203-208
[12]   LARGE CONFIGURATION INTERACTION CALCULATIONS OF NUCLEAR SPIN - SPIN COUPLING-CONSTANTS .1. HD MOLECULE [J].
KOWALEWSKI, J ;
ROOS, B ;
SIEGBAHN, P ;
VESTIN, R .
CHEMICAL PHYSICS, 1974, 3 (01) :70-77
[13]   CALCULATIONS OF NUCLEAR SPIN-SPIN COUPLING-CONSTANTS [J].
KOWALEWSKI, J .
PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY, 1977, 11 :1-78
[14]   HIGH-RESOLUTION NUCLEAR-MAGNETIC-RESONANCE SPECTRA OF HYDROCARBON GROUPINGS .6. HYDROGEN SPECTRA OF CARBON-13 SUBSTITUTED ETHANE, ETHYLENE AND ACETYLENE [J].
LYNDENBELL, RM ;
SHEPPARD, N .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1962, 269 (1338) :385-&
[15]   APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY OF NUCLEAR SPIN COUPLING .3. GEMINAL PROTON-PROTON COUPLING CONSTANTS [J].
MACIEL, GE ;
MCIVER, JW ;
OSTLUND, NS ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (14) :4151-&
[16]   APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY OF NUCLEAR SPIN COUPLING .4. VICINAL PROTON-PROTON COUPLING CONSTANTS IN SUBSTITUTED ETHANES AND ETHYLENES AND RELATED COMPOUNDS [J].
MACIEL, GE ;
MCIVER, JW ;
OSTLUND, NS ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (15) :4497-&
[17]   HYPERFINE STRUCTURE CONSTANTS OF HF AND DF [J].
MUENTER, JS ;
KLEMPERER, W .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (12) :6033-+
[18]   C-13 SPLITTINGS IN PROTON MAGNETIC RESONANCE SPECTRA .1. HYDROCARBONS [J].
MULLER, N ;
PRITCHARD, DE .
JOURNAL OF CHEMICAL PHYSICS, 1959, 31 (03) :768-771
[19]   SUM-OVER-STATES CALCULATION OF NUCLEAR SPIN COUPLING CONSTANT OF HYDROGEN FLUORIDE [J].
MURRELL, JN ;
TURPIN, MA ;
DITCHFIELD, R .
MOLECULAR PHYSICS, 1970, 18 (02) :271-+
[20]  
OSTLUND NS, 1972, QUANT CHEM PROG EXCH, V9, P224