From chemistry-request { *at * } ccl.net Thu May 22 21:40:08 2003 Received: from yakko.cimav.edu.mx (yakko.cimav.ecustomer.mx [148.223.46.2] (may be forged)) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h4N1e7bc027942 for ; Thu, 22 May 2003 21:40:07 -0400 Received: from laquicom02 ([148.223.46.1]) by yakko.cimav.edu.mx (8.12.3/8.12.3/Debian-6.3) with SMTP id h4N1cIgR029123 for ; Thu, 22 May 2003 19:38:21 -0600 Message-ID: <001b01c320c3$d42e6df0$8400000a ^at^ laquicom02> From: "Dr. Daniel Glossman-Mitnik" To: Subject: condensed Fukui functions Date: Thu, 22 May 2003 19:39:54 -0500 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0018_01C32099.EAF1DBF0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 Disposition-Notification-To: "Dr. Daniel Glossman-Mitnik" X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 This is a multi-part message in MIME format. ------=_NextPart_000_0018_01C32099.EAF1DBF0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable 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 ********************************************************************** ------=_NextPart_000_0018_01C32099.EAF1DBF0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

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
**********= ************************************************************

= ------=_NextPart_000_0018_01C32099.EAF1DBF0--