J Chem Phys. 2004 Apr 22;120(16):7505-11. doi: 10.1063/1.1687677.

Variationally stable calculations for molecular systems: polarizabilities and two-photon ionization cross section for the hydrogen molecule.

The Journal of chemical physics

Andréa M Machado, Mauro Masili

PMID: 15267663 DOI: 10.1063/1.1687677

Abstract

The variationally stable method of Gao and Starace [B. Gao and A. F. Starace, Phys. Rev. Lett. 61, 404 (1988); Phys. Rev. A 39, 4550 (1989)] has been applied for the first time to the study of multiphoton processes in molecular systems. The generalization in theory is presented, as well as the calculation of properties such as the static and dynamic polarizabilities of the hydrogen molecule and the generalized two-photon ionization cross section. The Schwinger variational iterative method [R. R. Lucchese and V. McKoy, Phys. Rev. A 21, 112 (1980)] has been applied in the achievement of the photoelectron wave function, while a Hartree-Fock representation has been used for the target. This research has been motivated by the scarceness of ab initio calculations of molecular multiphoton ionization cross sections in the literature.

(c) 2004 American Institute of Physics

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• Journal Article