Extension of the fourfold way for calculation of global diabatic potential energy surfaces of complex, multiarrangement, non-Born-Oppenheimer systems: Application to HNCO(S0, S1)

Hisao Nakamura, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

101 Scopus citations

Abstract

A previous study proposed the fourfold way and systematic procedures for calculating global diabatic potential energy surfaces. As a continuation, an attempt was made to improve the fourfold way algorithm so that, while adhering to key elements introduced in previous work, it is applicable to more general and complex systems. A major strength of the resultant method is that it allows to obtain path-independent diabatic states even for chemical reactions by allowing smooth deformation of the diabatic molecular orbitals as the system moves from one arrangement to another.

Original languageEnglish (US)
Pages (from-to)6816-6829
Number of pages14
JournalJournal of Chemical Physics
Volume118
Issue number15
DOIs
StatePublished - Apr 15 2003

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