Calculation of molecular vibrations with the inclusion of the electronic correlation energy. Example: pyridazine

F. Billes, H. Mikosch

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Moeller-Plessett (MP2) method and charge density functional theory (DFT) calculations were applied for the calculation of molecular frequencies using different basis sets. The agreement of the calculated and experimental frequencies is appropriate considering the harmonic model of the calculations.

Original languageEnglish
Pages (from-to)409-412
Number of pages4
JournalJournal of Molecular Structure
Volume349
DOIs
Publication statusPublished - Jan 1 1995

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ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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