Abstract
We investigate theoretically the rotational dynamics of pyramidal XY3 molecules in highly excited rotational states. Towards this end we compute, by a variational method, the rotational energy levels in the vibrational ground state of PH3 for J < or = 80. At J > or = 50 the calculated energy levels show a distinct cluster pattern. By monitoring the cluster formation we follow the various stages of the rotational dynamics. We analyze the wavefunctions for the cluster states and compute expectation values which show that the C3v geometrical symmetry of PH3 is broken at high rotational excitation. The conclusions drawn from the quantum-mechanical calculations are confirmed by semi-classical theory, i.e., by an analysis of the stationary points on the rotational energy surface.
Published Version
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.
