From chemistry-request@ccl.net Mon Sep 23 08:54:40 1991
Date: Mon, 23 Sep 1991 08:40 EDT
From: "DOUGLAS A. SMITH" <FAX0236@uoft02.utoledo.edu>
Subject: Postdoctoral position
To: chemistry@ccl.net
Status: R

			Postdoctoral Position 
				in
		Computational Organic Chemistry

	A one-year position (start date 12/1/91 - 1/15/92) is available to
study the nonlinear optical properties of organic molecules using 
semiempirical and ab initio molecular orbital methods.  In particular, we are
studying the relationships between the applied field vector used for the
calculations, the perturbations in the molecular orbitals and densities, and
the first and second hyperpolarizabilities.  Visualization and animation
of these effects using AVS is a key part of this work.

	Potential candidates for the position should have a PhD in 
Computational or Theoretical chemistry, with a working knowledge of Organic
chemistry, and experience with MOPAC, AMPAC, or an ab initio package such
as Gaussian 90.  A PhD in Organic chemistry with suitable molecular 
modeling experience would also be acceptable.  Knowledge of or experience
in molecular dynamics is a plus.  Skill with UNIX, FORTRAN and C is important
for rapid progress, since this project will involve some code development
and optimization.

	Interested persons should send a curriculum vitae, reprints/preprints,
and at least two (2) letters of recommendation to:

		Dr. Douglas A. Smith
		Department of Chemistry
		The University of Toledo
		Toledo, OH  43606-3390

		voice    419-537-2116
		fax      419-537-4033
		email    fax0236@uoft02.utoledo.edu

	This work is supported by Cray Research, Inc. and the Ohio 
Supercomputer Center.

From chemistry-request@ccl.net Mon Sep 23 10:43:52 1991
Date: 23 September 1991 09:22:19 CDT
From: "Bob Goldstein 6-6664" <U09872%UICVM.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU>
To: <CHEMISTRY@ccl.net>
Subject: fast heating
Status: R

In regard to Mike Lee's question about fast heating, it seems to me
1 ns is actually quite a long time, although it may depend on
exactly what "heating" means in this case.  There are certainly
cases in which vibrations can become excited some ps after
electonic absorption.  For example, rhodopsin undergoes a cis-trans
isomerization in less than 1 ps.  The Raman spectrum of myoglobin
changes in less than 10 ps when CO is photodissociated (and in this
case, it is the heme, not the Fe-CO bond, that absorbs the light).
Photosynthetic reaction centers can transfer an electron in 3 ps,
and this surely leaves some vibrations in excited states.
So there are cases in which the electron-phonon coupling is large
enough to transfer energy in much less than 1 ns (which is, after all,
a long time compared to a vibrational period).  But whether or not
all the vibrational modes are fully thermallized may be a different
question.
         Bob Goldstein