Use of the discrete variable representation in the quantum dynamics by a wave packet propagation: Predissociation of NaI(/sup 1/. sigma. /sup +//sub 0/). -->. NaI(0/sup +/). -->. Na(/sup 2/S)+I(/sup 2/P)
Journal Article
·
· J. Chem. Phys.; (United States)
OSTI ID:6438168
Using the Gauss--Chebyshev discrete variable representation (DVR), the dissociative quantum dynamics for a wave packet evolving under the influence of the Hamiltonian for two interacting diabatic states of a diatomic molecule is calculated. The split time evolution operator method is used to obtain the solutions to the time-dependent Schroedinger equation. A specific example of the numerical calculation is shown for the predissociation process of NaI..-->..Na(/sup 2/S)+I(/sup 2/P) from its first excited electronic state (0/sup +/). The numerical results are compared with the experimental observations from the femtosecond laser photofragmentation, recently reported by Zewail and co-workers.
- Research Organization:
- The Department of Chemistry and the James Franck Institute, The University of Chicago, Chicago, Illinois 60637
- OSTI ID:
- 6438168
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 90:5; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
Similar Records
The influence of field-free orientation on the predissociation dynamics of the NaI molecule
A semiclassical study of long time recurrences in the femtosecond predissociation dynamics of NaI
General complex rotated finite-element method for predissociation studies of diatomic molecules: An application on the (1-6){sup 1}{sigma}{sub g}{sup +} states of H{sub 2}
Journal Article
·
Mon Jan 27 23:00:00 EST 2014
· Journal of Chemical Physics
·
OSTI ID:22255215
A semiclassical study of long time recurrences in the femtosecond predissociation dynamics of NaI
Journal Article
·
Wed Jan 23 23:00:00 EST 1991
· Journal of Physical Chemistry; (USA)
·
OSTI ID:5774999
General complex rotated finite-element method for predissociation studies of diatomic molecules: An application on the (1-6){sup 1}{sigma}{sub g}{sup +} states of H{sub 2}
Journal Article
·
Sat May 01 00:00:00 EDT 2004
· Physical Review. A
·
OSTI ID:20641151
Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ABSORPTION SPECTRA
ALKALI METAL COMPOUNDS
DISSOCIATION
ELECTRONIC STRUCTURE
HALIDES
HALOGEN COMPOUNDS
INORGANIC PHOSPHORS
IODIDES
IODINE COMPOUNDS
MECHANICS
PHOSPHORS
PREDISSOCIATION
QUANTUM MECHANICS
SODIUM COMPOUNDS
SODIUM IODIDES
SPECTRA
ULTRAVIOLET SPECTRA
WAVE PACKETS
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ABSORPTION SPECTRA
ALKALI METAL COMPOUNDS
DISSOCIATION
ELECTRONIC STRUCTURE
HALIDES
HALOGEN COMPOUNDS
INORGANIC PHOSPHORS
IODIDES
IODINE COMPOUNDS
MECHANICS
PHOSPHORS
PREDISSOCIATION
QUANTUM MECHANICS
SODIUM COMPOUNDS
SODIUM IODIDES
SPECTRA
ULTRAVIOLET SPECTRA
WAVE PACKETS