On the variation of the electric quadrupole moment with internuclear distance and the atom-diatom long-range electrostatic interaction energy

Authors
Rodrigues, SPJ Varandas, AJC
Citation
Spj. Rodrigues et Ajc. Varandas, On the variation of the electric quadrupole moment with internuclear distance and the atom-diatom long-range electrostatic interaction energy, PCCP PHYS C, 2(4), 2000, pp. 435-439
Citations number
43
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN journal
14639076 → ACNP
Volume
2
Issue
4
Year of publication
2000
Pages
435 - 439
Database
ISI
SICI code
1463-9076(2000)2:4<435:OTVOTE>2.0.ZU;2-N
Abstract
The electric quadrupole moment of several first-row diatomic hydrides has b een calculated as a function of the internuclear distance. The calculated v alues have been fitted to a general analytical function which covers from t he united-atom to the separated-atoms limits. A discussion on the atom-diat om electrostatic interaction energy is presented, and the validity of the c lassical optimized quadrupole moment method tested.