title: Ground states of the Mo2, W2, and CrMo molecules: a second and third order multireference perturbation theory study.
abstract: The potential energy curves of the molecules Mo(2), W(2), and CrMo have been studied ab initio using large basis sets and the "n-electron valence state perturbation theory" up to the third order in the energy. The third order results for Mo(2) and W(2) reproduce the equilibrium distances r(e) and the harmonic frequencies omega(e) in fairly good accordance with the experimental values but tend to underestimate the dissociation energy. The CrMo molecule, for which experimental dissociation energy data do not exist yet, is predicted to have a value for D(e) of approximately 2.5 eV.
authors: Dipartimento di Chimica, Università di Ferrara, Via Borsari 46, I-44100 Ferrara, Italy.
authors: Celestino
authors: C
authors: Angeli
authors: Alex
authors: A
authors: Cavallini
authors: Renzo
authors: R
authors: Cimiraglia