Premium
Quantum stochastic modeling energy transfer and effect of rotational and V‐T relaxation on multiphoton excitation and dissociation for CF 3 Br molecules
Author(s) -
Glushkov Alexander V.,
Malinovskaya Svetlana V.,
Shpinareva Iryna M.,
Kozlovskaya Valya P.,
Gura Vlad I.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20626
Subject(s) - dissociation (chemistry) , chemistry , excitation , atomic physics , quantum yield , vibrational energy relaxation , kinetic energy , molecule , photodissociation , relaxation (psychology) , excited state , rotational energy , quantum , bond dissociation energy , molecular physics , fluorescence , physics , photochemistry , quantum mechanics , psychology , social psychology , organic chemistry
A stochastic kinetic approach was used to calculate the integral parameters of the multiphoton excitation (dissociation) and relaxation of molecules CF 3 Br in the buffer gas ( N 2 ). A process of excitation into continuum is described within the generalized kinetical equations model to account for stochastization of the vibrational motion. The multiphoton dissociation yield and absorbed energy for molecules of 12 CF 3 Br and 13 CF 3 Br were calculated. A dependence of the absorbed energy and dissociation yield on pressure p = p ( N 2 ) + p ( CF 3 Br ) were determined for a number of lines of the CO 2 laser (1048.66, 1043.16, 1035.47 cm −1 ). It is shown that the dissociation yield is mainly defined by the influence of the rotational relaxation in the pressure interval p < 50–100 Torr and here the V‐T relaxation is not significant. Above 200 Torr the dissociation yield was determined by the concurrence of two processes: the V‐T relaxation and process of involving the molecules from the lowest levels. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005