Journal
CHEMICAL PHYSICS
Volume 344, Issue 1-2, Pages 135-141Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2007.12.010
Keywords
density functional theory; molecular geometry; environmental and solvent effects; continuum solvation models
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In this paper, we present a new computational QM method for the study of structural properties (i.e. equilibrium geometry) of molecular systems at very high pressure. The procedure is based on the polarizable continuum model (PCM) method, usually used to study molecular solutes under standard pressure conditions. The paper considers two critical items: the definition of the pressure and the elaboration of an analytical code for the calculation of molecular gradients. The method has been developed at HF and DFT levels, with computational costs comparable with those of similar calculations in vacuo. The numerical examples regarding the equilibrium geometries and conformational energies of 1,3-butadiene under high pressure give an indication of the potentialities of the approach and of the problems to which it may be applied. (c) 2007 Elsevier B.V. All rights reserved.
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