From chemistry-request@ccl.net Thu May 6 09:03:15 2004 Received: from mail.asc.hpc.mil (mail.asc.hpc.mil [140.31.140.35]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i46E3Dkh023699 for ; Thu, 6 May 2004 09:03:14 -0500 Received: from sas.asc.hpc.mil (sas.asc.hpc.mil [140.31.140.26]) by mail.asc.hpc.mil (8.12.11/8.12.11) with ESMTP id i46E55DI009324 for ; Thu, 6 May 2004 10:05:05 -0400 (EDT) Received: from asc.hpc.mil (wk64.asc.hpc.mil [140.31.142.64]) by sas.asc.hpc.mil (8.12.11/8.12.11) with ESMTP id i46E53rn075002 for ; Thu, 6 May 2004 10:05:05 -0400 (EDT) Message-ID: <409A460E.4000601/at/asc.hpc.mil> Date: Thu, 06 May 2004 10:05:02 -0400 From: XIAOFENG FRANK DUAN Organization: CSC User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.4.2) Gecko/20040308 X-Accept-Language: en-us, zh-cn, zh MIME-Version: 1.0 To: CHEMISTRY/at/ccl.net Subject: CCL: Scale factor for semi-empirical frequencies Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Virus-Scanned-By: McAfee VirusScan for UNIX Version 4.3.20 X-Spam-Scanned-By: SpamAssassin 2.63 X-Spam-Score: 0 () X-Scanned-By: MIMEDefang 2.40 X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi, all: Does anyone know where to find the scale factors for AM1, PM3 or PM5 frequencies? Thanks! Frank -- Xiaofeng Frank Duan, Ph.D | Phone: 937-904-8307 Sr. Application Analyst | Fax: 937-255-2288 ASC MSRC | Email: duanx/at/asc.hpc.mil Wright-Patterson AFB | URL: www.asc.hpc.mil From chemistry-request@ccl.net Thu May 6 06:27:03 2004 Received: from exmails1.chem.ucla.edu (exmails1.chem.ucla.edu [169.232.134.2]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i46BR1kh017901 for ; Thu, 6 May 2004 06:27:02 -0500 Received: from [169.232.128.16] (dial16.chem.ucla.edu [169.232.128.16]) (authenticated bits=0) by exmails1.chem.ucla.edu (8.12.8/8.12.8) with ESMTP id i46BSo7s011678; Thu, 6 May 2004 04:28:51 -0700 Mime-Version: 1.0 X-Sender: scerri$at$chlorine.chem.ucla.edu (Unverified) Message-Id: Date: Thu, 6 May 2004 04:28:22 -0700 To: CHEMED-L$at$MAILER.UWF.EDU From: Eric Scerri Subject: chemical explanation Cc: ccl , HOPOS-L$at$listserv.nd.edu, PHILCHEM$at$LISTSERV.SC.EDU Content-Type: multipart/alternative; boundary="============_-1128279588==_ma============" X-Spam-Status: No, hits=2.0 required=7.5 tests=HTML_40_50,HTML_FONTCOLOR_BLUE, HTML_FONTCOLOR_UNSAFE,HTML_FONT_BIG,HTML_MESSAGE autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --============_-1128279588==_ma============ Content-Type: text/plain; charset="iso-8859-1" ; format="flowed" Content-Transfer-Encoding: quoted-printable Here are details of the current issue of Foundations of Chemistry. All articles can be downloaded from the website. In the case of two of the issues the downloading is free. For all other articles downloading is free if your institution subscribes to Kluwer journals. http://www.kluweronline.com/issn/1386-4238 then go to journal contents. =46oundations of Chemistry volume 6 # 1. Philosophical, Historical, Educational and Interdisciplinary Studies of Chemistry A Special Issue in honor of Stuart Rosenfeld. Editorial 16 pp. 1-2 Eric R. Scerri Introduction pp. 3-9 Nalini Bhushan Theoretical Chemistry pp. 11-11 Roald Hoffmann Telltale Signs: What Common Explanatory Strategies in Chemistry Reveal about Explanation Itself pp. 13-43 Andrea I. Woody Prediction, Explanation, and Dioxin Biochemistry: Science in Public Policy pp. 49-63 Heather Douglas Strain, Structure, Stability and Reactivity pp. 65-80 Kenneth B. Wiberg Straining to Explain Strain and Synthesis pp. 81-91 Jeffry L. Ramsey Just how ab initio is ab initio quantum chemistry? pp. 93-116 Eric R. Scerri =8A hasn't it? A commentary on Eric Scerri's Paper ``Has Quantum Mechanics Explained the Periodic Table?'' pp. 117-132 Bretislav Friedrich Call for Papers / Meeting in Durham, UK, August 2004. pp. 133-133 --------------- 10 Most downloaded articles for year 2004 (Jan-March) Article title Mendeleev's Discovery of the Periodic Law: The Origin and the Reception Philosophy of Chemistry and Limits of Complexity The Aesthetics of Molecular Representation: From the Empirical to the Constitutive The Instrumental Revolution in Chemistry The epistemological status of the chemical concept of element The systems-theoretical view of chemical concepts Editorial 15 Cathy Cobb: Magick, Mayhem, and Mavericks: The Spirited History of Physical Chemistry Theoretical Chemistry Maureen Christie: The Ozone Layer. A Philosophy of Science Perspective --============_-1128279588==_ma============ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable chemical explanation

Here are details of the current issue of Foundations of Chemistry.  All articles can be downloaded from the website.

In the case of two of the issues the downloading is free.  =46or all other articles downloading is free if your institution subscribes to Kluwer journals.

http://www.kluweronline.com/issn/1386-4238  then go to journal contents.




Foundations of Chemistry  volume 6 # 1.
Philosophical, Historical, Educational and Interdisciplinary Studies of Chemistry


A Special Issue in honor of Stuart Rosenfeld.
 
Editorial 16
pp. 1-2   Eric R. Scerri
 
Introduction
pp. 3-9   Nalini Bhushan
 
Theoretical Chemistry
pp. 11-11     Roald Hoffmann

Telltale Signs: What Common Explanatory Strategies in Chemistry Reveal about Explanation Itself
pp. 13-43       Andrea I. Woody
 
Prediction, Explanation, and Dioxin Biochemistry: Science in Public Policy
pp. 49-63     Heather Douglas

Strain, Structure, Stability and Reactivity
pp. 65-80       Kenneth B. Wiberg
 
Straining to Explain Strain and Synthesis
pp. 81-91       Jeffry L. Ramsey

Just how ab initio is ab initio quantum chemistry?
pp. 93-116      Eric R. Scerri 
 
=8A hasn't it? A commentary on Eric Scerri's Paper ``Has Quantum Mechanics Explained the Periodic Table?''
pp. 117-132     Bretislav =46riedrich
 
Call for Papers / Meeting in Durham, UK, August 2004.
pp. 133-133    
 
 
---------------

10 Most downloaded articles for year 2004 (Jan-March)


Article title
Mendeleev's Discovery of the Periodic Law: The Origin and the Reception
Philosophy of Chemistry and Limits of Complexity
The Aesthetics of Molecular Representation: From the Empirical to the Constitutive
The Instrumental Revolution in Chemistry
The epistemological status of the chemical concept of element
The systems-theoretical view of chemical concepts
Editorial 15
Cathy Cobb: Magick, Mayhem, and Mavericks: The Spirited History of Physical Chemistry
Theoretical Chemistry
Maureen Christie: The Ozone Layer. A Philosophy of Science Perspective

--============_-1128279588==_ma============-- From chemistry-request@ccl.net Wed May 5 20:35:24 2004 Received: from www4.ctimail.com (www4.ctimail.com [203.186.94.49]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i461ZKkh022002 for >ccl.net>; Wed, 5 May 2004 20:35:22 -0500 Received: (from cgiuser@localhost) by www4.ctimail.com (8.10.1/8.10.1) id i461b9u11913; Thu, 6 May 2004 09:37:09 +0800 (HKT) Date: Thu, 6 May 2004 09:37:09 +0800 (HKT) Message-Id: <200405060137.i461b9u11913<>www4.ctimail.com> X-Authentication-Warning: www4.ctimail.com: cgiuser set sender to skpang<>ctimail.com using -f From: skpang<>ctimail.com To: chemistry<>ccl.net Subject: Scaled particle theory in calculation of E(dispersive-replusive) Cc: X-Spam-Status: No, hits=0.5 required=7.5 tests=NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear all, I have a question about the paper about scaled particle theory in Chemical Reviews, 1976, Vol.78, No.6, 717-726 written by Robert A. Pierotti. In page 720-721, Pierotti dealed with the G(interaction) by ingetration of e(r) 4 pi r^2 g dr. Is this equation derived from scaled particle theory? Thank you for your help and attenion. I am looking forward to your reply. Best regards, Patrick