Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes

Hisao Nakamura, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

135 Scopus citations

Abstract

An overview is given on three steps toward developing a more general, practical algorithm for calculating diabatic states. First, a strategy to apply the diabatization procedure to construct global diabatic PESs for multiarrangement reaction systems is provided. Second, criteria are given to check the validity of the scheme for problems involving rearrangements. Third, the method is extended to include dynamical correlation.

Original languageEnglish (US)
Pages (from-to)5576-5593
Number of pages18
JournalJournal of Chemical Physics
Volume117
Issue number12
DOIs
StatePublished - Sep 22 2002

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