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 - Apr 1 1995

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Molecular vibrations
Charge density
Density functional theory
pyridazine

ASJC Scopus subject areas

  • Spectroscopy
  • Analytical Chemistry
  • Inorganic Chemistry
  • Organic Chemistry

Cite this

Calculation of molecular vibrations with the inclusion of the electronic correlation energy. Example : Pyridazine. / Billes, F.; Mikosch, H.

In: Journal of Molecular Structure, Vol. 349, 01.04.1995, p. 409-412.

Research output: Contribution to journalArticle

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