Open AccessVibrational ground state properties of the H+7/D+7 clusters
Author(s) -
Rita Prosmiti,
Patricia Barragán,
Ricardo Pérez de Tudela,
C.F. Quo,
Y Wang,
Joel M. Bowman
Publication year - 2014
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/488/10/102020
Subject(s) - monte carlo method , diffusion monte carlo , ground state , deuterium , isotopomers , cluster (spacecraft) , atomic physics , potential energy surface , physics , spectroscopy , quantum monte carlo , kinetic isotope effect , chemistry , molecule , monte carlo molecular modeling , quantum mechanics , statistics , mathematics , markov chain monte carlo , computer science , programming language
1 pag. ; 1 fig. PACS: 36.40.Wa Charged clusters; 33.15.Mt Rotation, vibration, and vibration-rotation constants; 34.20.-b Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions. XXVIII International Conference on Photonic, Electronic and Atomic Collisions (ICPEAC 2013)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. Published under licence by IOP Publishing LtdPeer Reviewe