Revisiting the stationary points on the potential energy surface of tetramethylene at the MR-AQCC level using analytic gradients

Elizete Ventura, Michal Dallos, Hans Lischka

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

The stationary points on the potential energy surface of tetramethylene were investigated using highly correlated multireference methods and extended basis sets. Activation and reaction enthalpies were also computed and are within 1-2 kcal/mol in agreement with experimental results. The results show that all minima and most of the saddle points found at the lower computational level cease to exist.

Original languageEnglish
Pages (from-to)10963-10972
Number of pages10
JournalJournal of Chemical Physics
Volume118
Issue number24
DOIs
StatePublished - Jun 22 2003

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