Static mean-field theory for molecular vibrations: Self-consistent correlation corrections

Liyang Shen, R. B. Gerber, Mark A Ratner

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

We present an improvement to the self-consistent field (SCF) scheme for coupled vibrations, assuming that the correction to the SCF wavefunction can also be approximately written as a product of single-mode functions. This defines a self-consistent correlations method, whose computational effort scales linearly with the mode number. We test the method by a series of model computations on nonbending triatomics in local coordinates. The scheme seems to be simple and general for correcting SCF wavefunctions for coupled anharmonic vibrations.

Original languageEnglish
Pages (from-to)119-126
Number of pages8
JournalChemical Physics Letters
Volume155
Issue number1
DOIs
Publication statusPublished - Feb 17 1989

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

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