Rotational excitation cross sections of para-H2 + para-H2 collisions. A full-dimensional wave-packet propagation study using an exact form of the kinetic energy.
J Chem Phys
; 123(17): 174311, 2005 Nov 01.
Article
em En
| MEDLINE
| ID: mdl-16375532
ABSTRACT
A full-dimensional quantum dynamical study of the rotational excitation in para-para H2 + H2 collisions using the potential-energy surface of Boothroyd et al. [J. Chem. Phys. 116, 666 (2002)] is reported. The multiconfiguration time-dependent Hartree algorithm is utilized to propagate wave packets and the cross sections for collision energies up to 1.2 eV are determined by a flux analysis through the interaction of the wave packet with a complex absorbing potential. Calculations for a collection of total angular momenta up to J = 70 are performed; the missing channels are obtained with a J-interpolation algorithm.
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Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2005
Tipo de documento:
Article