Nonadiabatic calculations of the dipole moments of LiH and LiD

Mauricio Cafiero; Ludwik Adamowicz

Nonadiabatic calculations of the dipole moments of LiH and LiD

Research output: Contribution to journal › Article › peer-review

Abstract

A method is presented for calculating the dipole moment directly using a variational non-Born-Oppenheimer wave function expanded in a basis set of floating, s-type explicitly correlated Gaussian (FSECG) basis functions. The method may be an excellent one for calculations of molecular properties in general.

Original language	English (US)
Article number	033002
Pages (from-to)	033002/1-033002/4
Journal	Physical review letters
Volume	88
Issue number	3
State	Published - Jan 21 2002

ASJC Scopus subject areas

General Physics and Astronomy

Cite this

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title = "Nonadiabatic calculations of the dipole moments of LiH and LiD",

abstract = "A method is presented for calculating the dipole moment directly using a variational non-Born-Oppenheimer wave function expanded in a basis set of floating, s-type explicitly correlated Gaussian (FSECG) basis functions. The method may be an excellent one for calculations of molecular properties in general.",

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AU - Cafiero, Mauricio

AU - Adamowicz, Ludwik

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N2 - A method is presented for calculating the dipole moment directly using a variational non-Born-Oppenheimer wave function expanded in a basis set of floating, s-type explicitly correlated Gaussian (FSECG) basis functions. The method may be an excellent one for calculations of molecular properties in general.

AB - A method is presented for calculating the dipole moment directly using a variational non-Born-Oppenheimer wave function expanded in a basis set of floating, s-type explicitly correlated Gaussian (FSECG) basis functions. The method may be an excellent one for calculations of molecular properties in general.

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Nonadiabatic calculations of the dipole moments of LiH and LiD

Abstract

ASJC Scopus subject areas

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