2024-03-29T13:17:03Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/1005172018-09-20T13:37:04Zcom_10261_14181com_10261_4col_10261_14182
2014-07-29T07:06:22Z
urn:hdl:10261/100517
A hybrid classical/quantum approach to cluster fragmentation dynamics: Application to the vibrational predissociation of He2Cl2
Hernández, Marta I.
García Vela, Alberto
García-Rizo, Clemente
Halberstadt, Nadine
Villarreal, Pablo
Delgado Barrio, Gerardo
Predissociation
Angular momentum
Cluster fragmentation
Dissociation
Cluster dynamics
A new hybrid classical/quantum method is proposed and applied to investigate the vibrational predissociation (VP) dynamics of the He2Cl2 complex. The full dimensionality of the system (assuming zero total angular momentum) is included in the method. The VP process He2Cl2 is dominated by a sequential mechanism of dissociation of the two van der Waals bonds. The hybrid approach describes the first weak bond fragmentation classically, and the second one quantum mechanically. The rotational distribution of the Cl2 fragment is calculated both with the hybrid method and with a fully classical trajectory simulation, and compared with the experimental distribution. The hybrid distribution is found to agree very well with the experimental one, and to involve a substantial improvement with respect to the classical result. © 1998 American Institute of Physics.
2014-07-29T07:06:22Z
2014-07-29T07:06:22Z
1998
2014-07-29T07:06:23Z
artículo
Journal of Chemical Physics 108: 1989- 1996 (1998)
http://hdl.handle.net/10261/100517
10.1063/1.475578
eng
openAccess
American Institute of Physics