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Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2.
- Source :
-
Journal of Chemical Physics . 12/15/1992, Vol. 97 Issue 12, p9062. 10p. - Publication Year :
- 1992
-
Abstract
- The multiconfigurational time-dependent Hartree (MCTDH) approach is applied to an example showing very complex dynamics: the wave-packet dynamics on the three-dimensional B2 potential-energy surface of NO2. The ability of the MCTDH scheme to describe accurately the severe splitting of the wave packet on a saddle-shaped surface is demonstrated. Internal checks of the MCTDH calculation enable us to assess the degree of convergence without the need to resort to a numerically exact wave-packet calculation. As a representative observable the photodissociation spectrum is calculated and discussed. The A1/B2 vibronic coupling is neglected in our study, but the dynamics on the diabatic B2 surface is treated in its full three dimensionality. [ABSTRACT FROM AUTHOR]
- Subjects :
- *HARTREE-Fock approximation
*PHOTODISSOCIATION
*WAVE packets
*NITRIC oxide
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 97
- Issue :
- 12
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 7629201
- Full Text :
- https://doi.org/10.1063/1.463332