Abstract
An algorithm for computing anharmonic vibrational states for polyatomic molecules was proposed. It starts with the vibrational self-consistent field (VSCF) method and uses degenerate perturbation theory to correct for effects of correlation between different vibrational modes. This algorithm was developed in a version that computes the anharmonic vibrational spectroscopy directly from potential energy surface points calculated by using ab initio codes.
Original language | English |
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Pages (from-to) | 3541-3547 |
Number of pages | 7 |
Journal | Journal of Chemical Physics |
Volume | 117 |
Issue number | 8 |
DOIs | |
State | Published - 22 Aug 2002 |