TY - JOUR
T1 - Combined ab initio and anharmonic vibrational spectroscopy calculations for rare gas containing fluorohydrides, HRgF
AU - Lundell, Jan
AU - Chaban, Galina M.
AU - Benny Gerber, R.
PY - 2000/12/1
Y1 - 2000/12/1
N2 - MP2 and CCSD(T) calculations are used to analyse the structures and vibrational spectra of HRgF molecules, where the rare gas atom is He, Ne, Ar, Kr, Xe or Rn. We extend the analysis of the vibrational spectra of these molecules to include anharmonic corrections for the most likely candidates for experimental detection, i.e., HArF, HKrF, HXeF, and their deuterated isotopomers. The anharmonic correlation-corrected vibrational self-consistent-field (CC-VSCF) calculations are used for this, and fundamental, overtone and combination frequencies and their absorption intensities are computed.
AB - MP2 and CCSD(T) calculations are used to analyse the structures and vibrational spectra of HRgF molecules, where the rare gas atom is He, Ne, Ar, Kr, Xe or Rn. We extend the analysis of the vibrational spectra of these molecules to include anharmonic corrections for the most likely candidates for experimental detection, i.e., HArF, HKrF, HXeF, and their deuterated isotopomers. The anharmonic correlation-corrected vibrational self-consistent-field (CC-VSCF) calculations are used for this, and fundamental, overtone and combination frequencies and their absorption intensities are computed.
UR - http://www.scopus.com/inward/record.url?scp=0000936126&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(00)01180-5
DO - 10.1016/S0009-2614(00)01180-5
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AN - SCOPUS:0000936126
SN - 0009-2614
VL - 331
SP - 308
EP - 316
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 2-4
ER -