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Hybrid MP2/MP4 potential surfaces in VSCF calculations of IR spectra: applications for organic molecules

Roie Knaanie1, Jiří Šebek, Jaroslaw Kalinowski

  • 1Institute of Chemistry and The Fritz Haber Research Center, The Hebrew University, Jerusalem 91904, Israel.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|July 11, 2013
PubMed

Keywords:
Anharmonic potentialAnharmonic vibrational calculationsIR spectra of hydrocarbonsMP4 ab initio methodVSCFVSCF-PT2

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