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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 81, 1994 - Issue 5
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Original Articles

Quantum Monte Carlo simulation of molecular vibrations

Application to formaldehyde

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Pages 1075-1091 | Received 10 Aug 1993, Accepted 30 Sep 1993, Published online: 26 Oct 2007
 

Abstract

The many-body Schrödinger equation for the vibrational states of H2CO and several of its isotopomers is solved by the diffusion quantum Monte Carlo algorithm. We report exact simulations for the energies and selected properties of the ground state and the out-of-plane vibrations, and simulations for other states using approximate nodal schemes. An importance sampling scheme based on a modular construction of guiding functions is used to reduce statistical noise.

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