Lifetimes and wave functions of ozone metastable vibrational states near the dissociation limit in a full-symmetry approach
Energies and lifetimes (widths) of vibrational states above the lowest dissociation limit of O316 were determined using a previously developed efficient approach, which combines hyperspherical coordinates and a complex absorbing potential. The calculations are based on a recently computed potential...
| Published in: | Physical Review A Vol. 94, № 4. P. 042514-1-042514-15 |
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| Other Authors: | , , , , |
| Format: | Article |
| Language: | English |
| Subjects: | |
| Online Access: | http://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000553925 Перейти в каталог НБ ТГУ |
| Summary: | Energies and lifetimes (widths) of vibrational states above the lowest dissociation limit of O316 were determined using a previously developed efficient approach, which combines hyperspherical coordinates and a complex absorbing potential. The calculations are based on a recently computed potential energy surface of ozone determined with a spectroscopic accuracy [Tyuterev et al., J. Chem. Phys. 139, 134307 (2013)]. The effect of permutational symmetry on rovibrational dynamics and the density of resonance states in O3 is discussed in detail. Correspondence between quantum numbers appropriate for short- and long-range parts of wave functions of the rovibrational continuum is established. It is shown, by symmetry arguments, that the allowed purely vibrational (J=0) levels of O316 and O318, both made of bosons with zero nuclear spin, cannot dissociate on the ground-state potential energy surface. Energies and wave functions of bound states of the ozone isotopologue O316 with rotational angular momentum J=0 and 1 up to the dissociation threshold were also computed. For bound levels, good agreement with experimental energies is found: The rms deviation between observed and calculated vibrational energies is 1 cm−1. Rotational constants were determined and used for a simple identification of vibrational modes of calculated levels. |
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| Bibliography: | Библиогр.: 100 назв. |
| ISSN: | 1050-2947 |