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A quantum monte carlo simulation of the two‐dimensional H 2 molecule
Author(s) -
Bianchi R.,
Bressanini D.,
Cremaschi P.,
Mella M.,
Morosi G.
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560500604
Subject(s) - bohr model , quantum monte carlo , diffusion monte carlo , monte carlo method , dissociation (chemistry) , hydrogen atom , molecule , physics , hydrogen molecule , potential energy surface , coulomb , atomic physics , quantum , atom (system on chip) , chemistry , quantum mechanics , monte carlo molecular modeling , electron , statistics , mathematics , markov chain monte carlo , computer science , group (periodic table) , embedded system
The problems connected with the simulation by the diffusion quantum Monte Carlo method of atomic and molecular systems in the two‐dimensional (2 D ) space have been investigated on the 1 2 S and 2 2 S states of the hydrogen atom and on the 1 1 S and 1 3 S states of the helium atom, assuming r −1 Coulomb interactions between the particles. The potential surface of the 1 Σ g + state of the 2 D hydrogen molecule has been calculated in the range 0.1–1.5 bohr: A dissociation energy of 1.2703 Hartrees is found at the equilibrium distance of 0.3639 bohr. © 1994 John Wiley & Sons, Inc.