Maji, Kaushik ; Bhattacharyya, S. P. (2005) Quantum dynamics of relaxation of a pair of coupled Morse oscillators: effects of mass and electrical asymmetries International Journal of Quantum Chemistry, 104 (6). pp. 894-902. ISSN 0020-7608
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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/qua.206...
Related URL: http://dx.doi.org/10.1002/qua.20647
Abstract
A multiconfiguration time-dependent Hartree method based recipe is used to study the role of mass and electrical asymmetry in controlling the quantum dynamics of relaxation of a locally excited O-H bond in a water molecule, modeled by a pair of interacting Morse oscillators. The fast periodic energy transfer between the two equivalent O-H bonds in H-O-H is replaced by a rather slow process when one of the H atom is replaced by a deuterium atom. Application of static electric field along the O-D bond in HOD molecule is seen to either enhance or damp the relaxation rate, depending on the strength of the applied field.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
| Keywords: | Quantum Dynamic; Time-dependent Fourier Grid Hamiltonian Method; Multiconfiguration Time-dependent Hartree Method; Relaxation Dynamics; Mass Effects In Relaxation Dynamics; Static Field Induced Relaxation |
| ID Code: | 3123 |
| Deposited On: | 09 Oct 2010 10:22 |
| Last Modified: | 20 May 2011 06:53 |
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