Subject: 2 centre intermolecular hydrogen potential?

From: Stefan Bromley <[email-masked]>
Date: Mon, 26 Aug 2002 10:13:21 +0200

Dear CCL,

does anyone know of a good atomic centred (2-centre) non-bonded 
intermolecular potential for hydrogen (H2) and, in particular, its 
performance in MC/MD simulations (e.g. adsorption, diffusion) 
compared to the often used centre-of-mass (one-centre) Lennard-
Jones intermolecular potential which neglects the internal 
vibrational degrees of freedom of the H2 molecular.

Best regards,

Stefan
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Dr Stefan T. Bromley
Laboratory of Applied Organic Chemistry and Catalysis
DelftChemTech, Delft University of Technology
Julianalaan 136, 2628 BL Delft
The Netherlands

Phone  : + 31 1527 89418
 
e-mail  : [email-masked]
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