NUMERICAL CALCULATIONS OF SPIN-SPIN COUPLING CONSTANTS WITH EXACT LCAO SCF MO FUNCTIONS

被引：33

作者：

BARBIER, C

BERTHIER, G

机构：

来源：

THEORETICA CHIMICA ACTA | 1969年 / 14卷 / 01期

关键词：

D O I：

10.1007/BF00527330

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：

Complete calculations of nuclear spin-spin coupling constants JHH, JXH and JXX (X = C, N, P) have been carried out for some organic molecules the exact LCAO SCF MO functions of which are known. The results obtained using atomic basis sets with different orbital exponents are discussed in the case of methane and ethane. Theoretical values are compared to experimental data in terms of components arising from the symmetry analysis of actual coupling constants. © 1969 Springer-Verlag.

引用

页码：71 / &

共 33 条

[1]

BARBIER C, 1967, INT J QUANTUM CHEM, V1, P657

[2]

BARFIELD M, 1965, ADVANCES MAGNETIC RE, V1, P148

[3] INDIRECT NUCLEAR SPIN-SPIN COUPLING + ISOTOPE SHIFTS IN NUCLEAR MAGNETIC RESONANCE OF 15NH3 15NH2D + 15NHD2 [J].