From: |
"Dr. Daniel Glossman-Mitnik" <daniel.glossman.-at-.cimav.edu. |
Date: |
Thu, 22 May 2003 19:39:54 -0500 |
Subject: |
condensed Fukui functions |
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Dear netters:
Is there any way (exact or an approximation) to estimate
molecular condensed Fukui functions, without resorting to
the calculation of the atomic charges of the anion and cation ?
That is, something based only on the neutral molecule ?
Thanks in advance
Dr. Daniel Glossman-Mitnik
**********************************************************************
Dr. Daniel Glossman-Mitnik
Centro de Investigaci=F3n en Materiales Avanzados (CIMAV)
LAQUICOM - Laboratorio de Qu=EDmica Computacional
Miguel de Cervantes 120 - Comp. Ind. Chihuahua
Chihuahua, Chih. 31109 - MEXICO
Tel.: (52) 614 4391151
FAX: (52) 614 4391112
E-mail: daniel.glossman.-at-.cimav.edu.mx
glossman.-at-.hotmail.com
dglossman.-at-.yahoo.com
**********************************************************************
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Dear netters:
Is there any way (exact or an =
approximation) to=20
estimate
molecular condensed Fukui functions, without resorting to
the calculation of the atomic =
charges of the=20
anion and cation ?
That is, something based only on the =
neutral=20
molecule ?
Thanks in advance
&nbs=
p;  =
; =20
Dr. Daniel Glossman-Mitnik
****************************************************************=
****** Dr.=20
Daniel Glossman-Mitnik Centro de Investigaci=F3n en Materiales =
Avanzados=20
(CIMAV) LAQUICOM - Laboratorio de Qu=EDmica Computacional Miguel =
de=20
Cervantes 120 - Comp. Ind. Chihuahua Chihuahua, Chih. 31109 - =
MEXICO Tel.:=20
(52) 614 4391151 FAX: (52) 614 4391112 E-mail: daniel.glossman.-at-.cimav.edu.mx=
 =
;=20
glossman.-at-.hotmail.com &n=
bsp; =20
dglossman.-at-.yahoo.com **********=
************************************************************ =
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