The problems connected with the simulation by the diffusion quantum Monte Carlo method of atomic and molecular systems in the two-dimensional (2D) space have been investigated on the 1 2S and 2 2S States of the hydrogen atom and on the 1 1S and 1 3S States of the helium atom, assuming r-1 Coulomb interactions between the particles. The potential surface of the 1SIGMA(g)+ state of the 2D 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. (C) 1994 John Wiley & Sons, Inc.
A QUANTUM MONTE-CARLO SIMULATION OF THE 2-DIMENSIONAL H-2 MOLECULE
BRESSANINI, DARIO;MELLA, MASSIMO;MOROSI, GABRIELE
1994-01-01
Abstract
The problems connected with the simulation by the diffusion quantum Monte Carlo method of atomic and molecular systems in the two-dimensional (2D) space have been investigated on the 1 2S and 2 2S States of the hydrogen atom and on the 1 1S and 1 3S States of the helium atom, assuming r-1 Coulomb interactions between the particles. The potential surface of the 1SIGMA(g)+ state of the 2D 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. (C) 1994 John Wiley & Sons, Inc.
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