The rovibrational ν2 Raman spectrum of ammonia: a comparison of theory and experiment

A Raman spectrum of NH3 has been measured between 815 and 1100 cm−1 in a cell at room temperature. The rotationally and inversionally resolved spectrum and depolarization ratios are compared with purely ab initio results. These are obtained from self-consistent field calculations, corrected for corr...

Full description

Saved in:
Bibliographic Details
Published inChemical physics Vol. 178; no. 1-3; pp. 189 - 206
Main Authors Wormer, P.E.S., Olthof, E.H.T., Engeln, R.A.H., Reuss, J.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 15.12.1993
Elsevier
Subjects
Atomic and molecular physics
Exact sciences and technology
Molecular properties and interactions with photons
Molecular spectra
Physics
Properties of molecules and molecular ions
Raman and rayleigh spectra (including optical scattering)
Rotation, vibration and vibration-rotation constants
Vibration-rotation analysis
Raman spectra
Inorganic compounds
Theoretical study
Rotational states
Electron correlation
Experimental study
Depolarization
Polyatomic molecules
Ammonia
Energy-level transitions
Electronic structure
Transition moment
Transition energy
SCF calculations
Vibrational states
Moller Plesset partition
Online AccessGet full text

Cover

More Information
Summary:A Raman spectrum of NH3 has been measured between 815 and 1100 cm−1 in a cell at room temperature. The rotationally and inversionally resolved spectrum and depolarization ratios are compared with purely ab initio results. These are obtained from self-consistent field calculations, corrected for correlation effects by the second-order Møller-Plesset method, and an ensuing solution of a 5-dimensional nuclear motion problem (including rotations).
ISSN:0301-0104
DOI:10.1016/0301-0104(93)85060-L