Abstract
The vibrational partition functions of atom–diatom and atom–(linear triatom) van der Waals complexes are calculated directly within the classical statistical mechanics formalism by using a Monte Carlo procedure. Constrained classical Hamiltonians for these molecular systems have been derived by constraining the internal coordinates of the chemically bound molecules to their equilibrium values. The method is applied to the Ar⋯CN and Ar⋯HCN van der Waals molecules, and the results compared with previously reported ones.
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.
