Authors: Dip N Mahato R H Pink S R Badu R H Scheicher Archana Dubey H P Saha Lee Chow Mahendra K Mahanti M B Huang T P Das
Publish Date: 2008/08/19
Volume: 176, Issue: 1-3, Pages: 15-20
Abstract
The electronic structures and nuclear quadrupole interactions NQI of the 19F I = 5/2 state of 19F nucleus in solid BF3 are studied using the firstprinciples Hartree–Fock–Roothaan procedure including manybody electron correlation effects The calculated NQI parameters 19F quadrupole coupling constant e 2qQ and asymmetry parameter η were found to be in satisfactory agreement with experiment for the solid state system which gives confidence in the reliability of the calculated electronic structures in the solid and hence the factors found to influence the binding of the molecules in the solid It was found that the intermolecular binding energy primarily arises from Van der Waals VDW interactions between the molecules resulting from intermolecular manybody effects which counteract the repulsive interactions between the molecules arising from oneelectron Hartree–Fock HF theory
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