Abstract
Matrix effects on the vibrational spectroscopy of HArF, HKrF, HXeCl, and HXeI, in their respective rare-gas solids were investigated. Direct potential energy surface points from ab initio calculations were used for vibrational spectroscopy calculations for free HRgY molecules. The relative shifts were found to be considerably larger than is typical for neutral, stable small molecules. The enhanced relative shifts were due to the large fractional charges on the atoms of HRgY molecules, which provided a contribution beyond that of induced dipole interactions with the atoms of the matrix.
Original language | English |
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Pages (from-to) | 5521-5529 |
Number of pages | 9 |
Journal | Journal of Chemical Physics |
Volume | 116 |
Issue number | 13 |
DOIs | |
State | Published - 1 Apr 2002 |