The role of bond centred function in calculation of nuclear quadrupole coupling constant of 14N and 2H nuclei in HCN and HNC molecules
Author:
Publisher
Elsevier BV
Subject
Inorganic Chemistry,Organic Chemistry,Spectroscopy,Analytical Chemistry
Reference27 articles.
1. Bond functions in SCF calculations on molecules containing second-row atoms
2. Nuclear Quadrupole Coupling in Polyatomic Molecules
3. The prediction of nuclear quadrupole moments from ab initio quantum chemical studies on small molecules. I. The electric field gradients at the 14N and 2H nuclei in N2, NO, NO+, CN, CN−, HCN, HNC, and NH3
4. Nitrogen quadrupole coupling constants for HCN and H2CN+: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+
5. An ab initio calculation of 14n quadrupole coupling constants
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2. Calculation of Nuclear Quadrupole Parameters in Imidazole Derivatives and Extrapolation to Coenzyme B12. A Theoretical Study;The Journal of Physical Chemistry B;1999-09-23
3. Ab initio MO calculations of nuclear quadrupole coupling constants of 35Cl and 2H nuclei in CH3Cl, CH2Cl2, CCl2 and CHCl molecules;Journal of Molecular Structure;1995-05
4. Ab initio MO studies of nuclear spin–spin interactions in CH3F, SiH3F and CH3OH;J. Chem. Soc., Faraday Trans.;1995
5. Ab initio MO studies of nuclear spin-spin coupling constants in CH4, SiH4, AlH 4 ? and GeH4 systems;Theoretica Chimica Acta;1994-11
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