From bittner@hpcf.cc.utexas.edu Fri Dec 9 10:19:14 1994 Received: from hpcf.cc.utexas.edu for bittner@hpcf.cc.utexas.edu by www.ccl.net (8.6.9/930601.1506) id JAA29218; Fri, 9 Dec 1994 09:44:27 -0500 Received: by hpcf.cc.utexas.edu (5.0/SMI-SVR4) id AA07378; Fri, 9 Dec 1994 08:44:25 +0600 From: bittner@hpcf.cc.utexas.edu (bittner) Message-Id: <9412091444.AA07378@hpcf.cc.utexas.edu> Subject: inst. normal modes of solvents To: chemistry@ccl.net Date: Fri, 9 Dec 1994 08:44:25 -0600 (CST) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1797 Dear Fellow Netters: I'm currently developing a theory for the effect of quantum coherences between the solvent molecules and a solute particle during non-radiative relaxation. Even thought these coherences are very transient (on the order of 10 fs at most in liquids at normal temperatures) they play an important role in limiting coherent energy exchange process through extended states. I have two related questions which I wish to pose to the simulation experts. 1.) Because the coherences are short, my theory assumes that an instantaneous normal mode description of the solvent modes is sufficient for my purposes. A further approximation is that the dispersion of frequencies, i.e. the normal mode spectrum, is relatively insensitive to the electronic state of the solute molecule. Is this reasonable and does any one have data that either supports or refutes this claim? 2.) The next question is whether or not an ohmic type spectral model provides a sufficient description of the solvent modes. The particular physical system that I have in mind is that of the hydration of an excited charged ion in liquid water. Thanks in advance and I hope this stirs up discussion. Reply either to me directly or to the net. I'll report the interesting replies. Also, if someone wants a preprint of our work, I'd be happy to send some out (as soon as the papers are submitted). Regards, Eric R. Bittner ---------------------------------------------------------------------- Eric R. Bittner phone: (512)-471-1092 Dept. of Chemistry fax: (512)-471-8696 Univ. of Texas ----------------------------------------------------------------------- Wenn is das Nunstuck git und Slottermeyer? Ja! ...Beiherhund das Oder die Flipperwaldt gersput!