Subject: rigid model in H-bond system

From: [email-masked] (Teerakiat Kerdchaoren)
Date: Tue, 7 Dec 1993 19:28:19 +0100 (NFT)

Dear computational chemistry mailing-list members,

	I am working with an MD of ion in liquid ammonia system.
The rigid model is employed in the simulation. There have been
some doubts with the simulation of H-bond system using the rigid
models in that the geometry associated with H-bond is measurably
different from the geometry in the gas phase. Hence, Stillinger and
Rahman ( J.Chem.Phys. 60, 1545(1974) ) included the intramolecular
vibration into their ST2 rigid model in an average sense by changing
O-H bondlength slightly. 
Robert and coworkers ( J.Chem.Phys. 82(11),5289 (1985) ) tried to
investigate the effect of intramolecular vibrations on the 
intermolecular structure of water, and found that the effect is
quite small.
	Does anybody know there are such kind of works on other
H-bond systems such as NH3 and HF ? Any references and comments
are appreciated.
	Thanks a lot in advance.
						sincerely,
						Teerakiat