Vibrational ground state properties of the H+7/D+7 clusters

28th International Conference on Photonic, Electronic and Atomic Collisions

Prosmiti, R.^1 ; Barragán, P.^1 ; De Tudela, R. Pérez^2 ; Quo, C.^3 ; Wang, Y.^3 ; Bowman, J.M.^3

Instituto de Física Fundamental, IFF-CSIC, Serrano 123, Madrid

28006, Spain^1

Departamento de Química Física i, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Madrid

28040, Spain^2

Department of Chemistry and Cherry L. Emerson for Scientific Computation, Emory University, 1515 Dickey Drive, Atlanta

GA

30322, United States^3

关键词: Diffusion monte carlo;    Path Integral Monte Carlo;    Quantum effects;    Structural fluctuations;    Vibrational ground state;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/488/10/102020/pdf
DOI  :  10.1088/1742-6596/488/10/102020

来源: IOP

【 摘 要 】

We present the first attempt for an analytical representation of the 15-dimensional potential energy surface (PES) of the H+7cluster. 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+7and its deuterated isotopomer.