ISOEFF98. A program for studies of isotope effects using Hessian modifications

Victor Anisimov, Piotr Paneth

Research output: Contribution to journalArticlepeer-review

Abstract

A new program for calculations of isotope effects has been developed. It requires only force constants for substrate and transition state as the external data. All other calculational steps are integrated into the program. ISOEFF98 has features of Hessian modification and scale factor optimization. The first of these allows studies of isotope effect changes upon weakening or strengthening of internal coordinates. The second feature allows fitting of the calculated isotope effect to the experimental value by scaling of molecular frequencies.

Original languageEnglish (US)
Pages (from-to)75-86
Number of pages12
JournalJournal of Mathematical Chemistry
Volume26
Issue number1-3
DOIs
StatePublished - Feb 2000
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

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