A field theoretical approach to calculate electronic Born-Oppenheimer coupling terms

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Abstract

The molecular curl-divergence equations were studied to obtain the fields produced by the nonadiabatic coupling terms (NACT). The curl-divergence equations as formed within a given Hilbert space was shown to be converted into a set of inhomogeneous coupled Poisson equations which are solved for a given set of boundary conditions. The calculations were carried out for the three lower states of the H+H 2 system. The procedure was found to be very convenient and more efficient to solve curl-div equations.

Original languageEnglish
Pages (from-to)4000-4013
Number of pages14
JournalJournal of Chemical Physics
Volume121
Issue number9
DOIs
Publication statusPublished - Sep 1 2004

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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