Hartree-Fock and Hartree-Fock-Slater electric field gradients (H2, CH4) and their symmetry mode derivatives (CH4)

Electric field gradients in the molecules H2 and CH4 are calculated by the Hartree–Fock and Hartree–Fock–Slater methods. In CH4, the derivatives of the electric field gradient with respect to the vibrational symmetry modes are determined. It is shown that one C–H stretch symmetry mode derivative is...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 1983-01, Vol.79 (6), p.2970-2974
Main Authors: SNIJDERS, J. G, VAN DER MEER, W, BAERENDS, E. J, DE LANGE, C. A
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Electric field gradients in the molecules H2 and CH4 are calculated by the Hartree–Fock and Hartree–Fock–Slater methods. In CH4, the derivatives of the electric field gradient with respect to the vibrational symmetry modes are determined. It is shown that one C–H stretch symmetry mode derivative is completely dominant. This derivative has recently been used to explain the quadrupole splittings found in the NMR spectra of the deuterated methanes dissolved in liquid crystals.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.446123