Ab initio calculations of doubly resonant sum-frequency generation second-order polarizabilities of LiH

Robert Zaleśny, Wojciech Bartkowiak, Benoît Champagne

Research output: Contribution to journalArticle

Abstract

In the present Letter doubly resonant sum-frequency generation (DR-SFG) second-order polarizabilities (β) are reported for the lithium hydride molecule. The calculations, which refer to the diagonal longitudinal component of β and ignore rotation, are based on data evaluated using the multireference configuration interaction method with singles and doubles. The DR-SFG results are partitioned into their infrared-visible and visible-infrared components. They are analyzed as a function of the infrared and visible frequencies as well as the number of vibrational states considered in the sum-over-states expressions.

Original languageEnglish
Pages (from-to)549-555
Number of pages7
JournalChemical Physics Letters
Volume380
Issue number5-6
DOIs
Publication statusPublished - 28 Oct 2003

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