Abstract
We present the first attempt for an analytical representation of the 15-dimensional potential energy surface (PES) of the H+7 cluster. Such surfaces are of particular interest in studying the unusual dynamics and spectroscopy of these cations. Diffusion Monte Carlo (PMC) and path-integral Monte Carlo (PMC) simulations based on this surface are employed to investigate the quantum effect and structural fluctuations of the vibrational ground state of H+7 and its deuterated isotopomer.
Highlights
Synopsis We present the first attempt for an analytical representation of the 15-dimensional potential energy surface (PES) of the H+7 cluster
Such surfaces are of particular interest in studying the unusual dynamics and spectroscopy of these cations
Diffusion Monte Carlo (DMC) and path-integral Monte Carlo (PIMC) simulations based on this surface are employed to investigate the quantum effect and structural fluctuations of the vibrational ground state of H+7 and its deuterated isotopomer
Summary
Synopsis We present the first attempt for an analytical representation of the 15-dimensional potential energy surface (PES) of the H+7 cluster. ∗ Instituto de Fısica Fundamental, IFF-CSIC, Serrano 123, 28006 Spain Departamento de Quımica Fısica I, Facultad de Ciencias Quımicas, Universidad Complutense de Madrid, 28040 Madrid, Spain †Department of Chemistry and Cherry L.
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