Abstract
We describe the application of the semiclassical Liouville method for simulating coherent quantum dynamics to the ultrafast dephasing of OH vibrational quantum coherence in liquid water. We simulate the decay of quantum coherence between the n = 0 and 1 vibrational states of the OH oscillator of dilute HOD in D 2O using the approach. A novel quantum state dependent Hamiltonian based on the classical TIP3P potential of water is employed to allow quantum delocalization of the hydrogen atom in the OH bond to be treated. The vibrational dephasing time scale observed agrees qualitatively with recent experiments and molecular dynamics simulations.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
