TY - JOUR
T1 - Infrared spectrum of HXeI revisited
T2 - Anharmonic vibrational calculations and matrix isolation experiments
AU - Lundell, Jan
AU - Pettersson, Mika
AU - Khriachtchev, Leonid
AU - Räsänen, Markku
AU - Chaban, Galina M.
AU - Gerber, R. Benny
PY - 2000/5/26
Y1 - 2000/5/26
N2 - Anharmonic correlation-corrected vibrational self-consistent-field (CC-VSCF) calculations are reported for the neutral HXeI molecule. Fundamental, overtone and combination frequencies and their absorption intensities are computed, and compared with previous and new experimental data from FTIR matrix isolation measurements. Agreement between experiment and calculations extend the identification of the HXeI molecule, and the calculations prove useful in aiding assignment of new observed transitions. The results show that especially the Xe-H bond of HXeI is highly anharmonic. While the agreement between theory and experiment is useful for assignment, quantitative discrepancies still remain due to the deficiency of MP2 theory to describe the highly anharmonic surface.
AB - Anharmonic correlation-corrected vibrational self-consistent-field (CC-VSCF) calculations are reported for the neutral HXeI molecule. Fundamental, overtone and combination frequencies and their absorption intensities are computed, and compared with previous and new experimental data from FTIR matrix isolation measurements. Agreement between experiment and calculations extend the identification of the HXeI molecule, and the calculations prove useful in aiding assignment of new observed transitions. The results show that especially the Xe-H bond of HXeI is highly anharmonic. While the agreement between theory and experiment is useful for assignment, quantitative discrepancies still remain due to the deficiency of MP2 theory to describe the highly anharmonic surface.
UR - http://www.scopus.com/inward/record.url?scp=0001626139&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(00)00444-9
DO - 10.1016/S0009-2614(00)00444-9
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AN - SCOPUS:0001626139
SN - 0009-2614
VL - 322
SP - 389
EP - 394
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5
ER -