Open AccessCommunication: A new ab initio potential energy surface for HCl–H2O, diffusion Monte Carlo calculations of D and a delocalized zero-point wavefunction
Author(s) -
John S. Mancini,
Joel M. Bowman
Publication year - 2013
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.4799231
Subject(s) - saddle point , zero point energy , ab initio , diffusion monte carlo , wave function , quantum monte carlo , delocalized electron , physics , potential energy surface , ab initio quantum chemistry methods , basis set , chemistry , quantum mechanics , monte carlo method , atomic physics , density functional theory , geometry , mathematics , hybrid monte carlo , molecule , statistics , markov chain monte carlo
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