Cross - correlation trajectory study of V - V energy transfer in HF - HF and DF - DFa
نویسندگان
چکیده
Results of a fully three-dimensional classical trajectory calculation of vibrational energy transfer are presented for the collision of HF(v = I) with HF(v = I) and its deuterium analog. A cross-correlation method, together with quasiclassical trajectories, is introduced to relate the changes in vibrational states of the two molecules to probabilities and rate constants. Multiple collisions are found to make an important contribution to the vibrational energy transfer cross-sections for the present potential surface. Vibrational anharmonicity is shown to decrease .the energy transfer rate constant by a factor of ten, by causing the process to be further from exact resonance. Excellent agreement with experiment is obtained for the HF-HF and DF-DF systems.
منابع مشابه
Cw Optical Resonance Transfer Lasers (ortl)
Wavelength-agile, single and multiline laser radiation has been obtained from a subsonic gas flow system which is optically pumped with a multiline chemical laser. This optical resonance transfer laser (ORTL) concept was first demonstrated on the 10.6pm DF/C02 system in 1976, Since then, several IR laser pumped molecular lasers have been demonstrated. The pump laser is either a cw HF or DF chem...
متن کاملQuantum Theoretical studies of Nanostructures onto Hydrogen Adsorption on V-surface
We have studied the adsorption processes of H2 on the V (100) surface of Vanadium using self consistent field theory.Dissociative adsorptions of H2 are significantly favored compared to molecular adsorptions. There is a significant charge transfer from the first layer of the vanadium surface to the Hydrogen atoms. Three possible adsorption sites, top, bridge and center site, were considered in ...
متن کاملVibrational deactivation on chemically reactive potential surfaces : An exact quantum study of a low barrier collinear model of H + FH , D + FD , H + FD , and D + FHa
We study vibrational deactivation processes on chemically reactive potential energy surfaces by examining accurate quantum mechanical transition probabilities and rate constants for the collinear H + FH(v ), D + FD(v), H + FD(v}, and D + FH(v) reactions. A low barrier (1.7 kcal!mole} potential surface is used in these calculations, and we find that for all four reactions, the reactive inelastic...
متن کاملScaling vs. nonscaling methods of assessing autonomic tone in streptozotocin-induced diabetic rats.
We studied heart rate variability in rats by power scaling spectral analysis (PSSA), autoregressive modeling (AR), and detrended fluctuation analysis (DFA), assessed stability by coefficient of variation between consecutive 6-h epochs, and then compared cross-correlation among techniques. These same parameters were checked from baseline conditions through acute and chronic disease states (strep...
متن کامل