Variational study on the vibrational level structure and vibrational level mixing of highly vibrationally excited S0 D2CO

We perform converged high precision variational calculations to determine the frequencies of a large number of vibrational levels in S-0 D2CO3 extending from low to very high excess vibrational energies. For the calculations we use our specific vibrational method (recently employed for studies on H2CO), consisting of a combination of a search/selection algorithm and a Lanczos iteration procedure. Using the same method we perform large scale converged calculations on the vibrational level spectral structure and fragmentation at selected highly excited overtone states, up to excess vibrational energies of similar to 17000 cm(-1), in order to study the characteristics of intramolecular vibrational redistribution (IVR). vibrational level density and mode selectivity. (C) 2012 Elsevier B.V. All rights reserved.