Ab initio determination of the infrared phosphine torsion spectrum in vinylphosphine with ZPE correction

FJ Melendez, B Gallego-Luxan, J Demaison, YG Smeyers*

*Corresponding author for this work

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The potential energy curve for the hindered internal rotation of the phosphine group in vinylphosphine is determined at MP2 and MP4 levels with a 6-311G(3df,p) basis set, and the vibrational zero point energy correction. From the optimal geometries of each conformation the kinetic parameter is calculated as a function of the rotation angle. By solving the Schrodinger equation for the internal rotation, the torsional levels and torsional wave functions are obtained. From these results and the electric dipole moment variations, Be torsional spectrum in the far infrared is synthesized. A c-type band progression for the syn-syn transitions is encountered. This result agrees fairly well with those obtained for ethylphosphine, the spectrum of which is well known. (C) 2000 John Wiley & Sons, Inc.

Original languageEnglish
Pages (from-to)1167-1175
Number of pages9
JournalJournal of Computational Chemistry
Volume21
Issue number13
DOIs
Publication statusPublished - Oct 2000
Externally publishedYes

Keywords

  • vinylphosphine
  • ab initio conformational calculations
  • torsional far infrared spectrum
  • ZPE correction
  • nonrigid molecules
  • ROTATIONAL SPECTRUM
  • MOLECULAR-CONSTANTS
  • DIPOLE-MOMENT
  • ETHYLPHOSPHINE

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