966 research outputs found
Reaction-volume approach to N-particle reactions: New optimization scheme for defining the reaction volume
No full text
Quantum dressed classical mechanics: application to the photo-absorption of pyrazine
No full textA newly formulated theory for treating time-dependent molecular quantum dynamics has been used to calculate the photo-absorption spectrum of pyrazine. Comparison with quantum mechanical results shows an excellent agreement during the whole propagation, proving that the present approach, when used in a discrete variable representation scheme, converges to exact quantum results if enough grid points are used. The addition of an increasing number of bath modes to the basic four mode model is also investigated and the performance of the method discussed
Quantum-classical calculation of cross sections and rate constants for the H2+CN→HCN+H reaction
No full textVibrational energy transfer in molecular oxygen collisions
No full textRate coefficients for the relaxation of vibrational excited oxygen molecules, including both vibration-to-vibration (V-V) and vibration-to-translation (V-T) energy exchange, have been calculated using a semiclassical method and a new potential energy surface for a large interval of initial vibrational quantum numbers (1 ≤ v ≤29) in the temperature range between 50 and 1000 K.
Quantum dressed classical mechanics: application to chemical reactions
No full textReaction dynamics of a four atom system is investigated using a time-dependent Gauss-Hermite discrete variable representation (TDGH-DVR) method. The method is applied to the description of vibrational degrees of freedom in the calculation of initially state selected cross-sections for the reaction H-2 + CN --> HCN + H, while translational and rotational motions are treated classically
Dynamics of elementary processes and modeling of negative D− sources
No full textProgress in the modeling of D− sources is discussed from the point of view of either elementary processes or whole modeling. Recent results obtained in both aspects are presented and discussed
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