title: Variational study on the vibrational level structure and vibrational level mixing of highly vibrationally excited S₀ D₂CO.
abstract: We perform converged high precision variational calculations to determine the frequencies of a large number of vibrational levels in S(0) D(2)CO, extending from low to very high excess vibrational energies. For the calculations we use our specific vibrational method (recently employed for studies on H(2)CO), 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 ∼17,000 cm(-1), in order to study the characteristics of intramolecular vibrational redistribution (IVR), vibrational level density and mode selectivity.
authors: Institute of Solid State Physics, Bulgarian Academy of Sciences, Tsarigradsko chaussee 72, 1784 Sofia, Bulgaria. rashev@issp.bas.bg
authors: Svetoslav
authors: S
authors: Rashev
authors: David C
authors: DC
authors: Moule
authors: Vladimir
authors: V
authors: Rashev
mesh_terms: D003903:Deuterium / Q000737:chemistry*; D004583:Electrons; D005557:Formaldehyde / Q000737:chemistry*; D013057:Spectrum Analysis; D013816:Thermodynamics; D014732:Vibration
chemical_list: D005557:Formaldehyde; D003903:Deuterium