Kumar, Chandan (2014) Vibrational Bound States of H₂O: Time Dependent Quantum Mechanical Studies. Masters thesis, Indian Institute of Science Education and Research Kolkata.
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PDF (MS dissertation of Chandan Kumar)
Chandan_Kumar_09MS045.pdf - Submitted Version Restricted to Repository staff only Download (2MB) |
Official URL: http://www.iiserkol.ac.in
Abstract
Three Dimensional wave packet propagation on the Fitted Global Potential Energy Surface was done for a very large number of small time steps. We have carried out a time dependent quantum mechanical study of bound states for triatomic molecular system H₂O. We found the eigenvalue spectrum is highly accurate. Based on our present calculation, we will carry out quantum dynamics study of H₂O²⁺ under intense laser fields. Further studies will reveal the bond dissociation behaviour of H₂O²⁺.
| Item Type: | Thesis (Masters) |
|---|---|
| Additional Information: | Supervisor: Dr. Ashwani K. Tiwari |
| Uncontrolled Keywords: | Abinitio Methods; Vibrational Bound States; H₂O; Time Dependent Quantum Mechanics; Potential Energy Surface; Wave Packet Propagation; Water |
| Subjects: | Q Science > QD Chemistry |
| Divisions: | Department of Chemical Sciences |
| Depositing User: | IISER Kolkata Librarian |
| Date Deposited: | 07 Jan 2015 07:35 |
| Last Modified: | 08 Jan 2015 06:06 |
| URI: | http://eprints.iiserkol.ac.in/id/eprint/161 |
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