Author:
Grabenstetter J. E.,Whitehead M. A.
Abstract
A single-centre basis set on Cl is developed for an SCF calculation on HCl to give an accurate expectation value for the electric field gradient at the Cl nucleus. The SCF energy, orbital eigenvalues, dipole moment, molecular electric quadrupole moment, Hellmann–Feynman force on Cl and virial ratio are also reported, and the variation of the electric field gradient at Cl with changes in internuclear distance is examined.
Publisher
Canadian Science Publishing
Subject
Organic Chemistry,General Chemistry,Catalysis
Cited by
4 articles.
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