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Vibrational Bound States of H₂O: Time Dependent Quantum Mechanical Studies

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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    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 13:05
    Last Modified: 08 Jan 2015 11:36
    URI: http://eprints.iiserkol.ac.in/id/eprint/161

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