From apa@ccadfa.cc.adfa.oz.au  Sat Sep 12 03:12:01 1992
Date: Sat, 12 Sep 1992 16:40:03 +1000
From: apa@ccadfa.cc.adfa.oz.au (Alan P Arnold)
To: chemistry@ccl.net, wipke@SECS.UCSC.EDU
Subject: Re: bibtex style files for chemistry journals


Todd, now that TCM is dead, how does one obtain old "issues"?
eg. the one that contains REFFORM ;-)

----
Alan Arnold             	     |  e-mail: apa@ccadfa.cc.adfa.oz.au
Chem. Department,University College  |  voice : +61 6 268 8080
Australian Defence Force Academy     |  fax   : +61 6 268 8002
CANBERRA  ACT 2600 Australia         |  

From B130778@vax.csc.cuhk.hk  Sat Sep 12 05:12:01 1992
Date: Sat, 12 Sep 1992 16:46 +0800
From: B130778@vax.csc.cuhk.hk
Subject: Does a Transition Structure (TS) have to connect 2 minimum?
To: CHEMISTRY@ccl.net


	I have a question that I hope someone can give me a definitive
answer:

	Does a Transition Structure (TS) have to connect 2 minimum?  

	Say I have 3 structure on the potential energy surface, 1, 2, 
and 3.  1 and 2 are TS and 3 is a minimum, with energy of 1 > energy of 2
> energy of 3.  If the transition vector of 1 is *not* pointing in the
same direction as that of 2, can 1 be the TS for 2 and 3 i.e. a TS connecting
a minimum and another TS?

Ida N. L. Ma

From 100012.1163@compuserve.com  Wed Sep 12 02:24:10 1992
Date: 12 Sep 92 06:24:10 EDT
From: "100012.1163@compuserve.com" <100012.1163@CompuServe.COM>
To: <CHEMISTRY@oscsunb.ccl.net>
Subject: MOPAC for 386/486


To:   >INTERNET:CHEMISTRY@oscsunb.ccl.net

Dear Readers,
I am excited! Within a single day I received valuable
information on my question about MOPAC and DOS. Since it might
be of wider interest, I attach the response messages (the QCPE
address from Allan Smith, Chemistry Department, Drexel
University was posted earlier as response to another question).

Thanks to all who responded.
Rainer Stumpe


<Dear Readers,
<I have heared a rumor about a MOPAC version for IBM PCs with
386 or 486 processors. It is supposed to be $ 150.
<Who is distributing it? I would appreciate the address.
<Thank you in advance for responding.
<Rainer Stumpe

<<Date:  12-Sep-92 00:19 CEST
<<From:  Jim   >INTERNET:PADMEEKS@UKCC.uky.edu
<<Reply to: Re: MOPAC
<<Sender: PADMEEKS@UKCC.uky.edu
<<In-Reply-To:  Your message of 11 Sep 92 14:44:45 EDT
<<
<<You will find a version of Mopac at:
<<    QCPE
<<    Bloomington, Indiana
<<
<<                  Jim
<<
<<Date:  12-Sep-92 04:15 CEST
<<From:  INTERNET:rtice@nike.calpoly.edu
<<Subj:  MOPAC
<<Sender: rtice@nike.calpoly.edu
<<
<<Serena Software sells MOPAC v.6 for 386/486 machines. Their
addressd is PO Box 3076 Bloomington , Indiana 47402-3076 Phone
(812) 333-0823.
<<This version will accomodate up to 24 heavy atoms and 24
light atoms with 8 Mb RAM or 12 heavy and 12 light in 4 Mb RAM.
It is a compilation of QCPE 504.
<<
<
<The Quantum Chemistry Program Exchange's address is:
<   QCPE
<   Creative Arts Building 181
<   Indiana University
<   Bloomington, IN 47405, USA
<   phone: 812-855-4784
<   fax: 812-855-5539
<   Bitnet: countsr@iubacs
<The quarterly newsletter is edited by Dr. Richard W. Counts
and by Dr. Margaret Edwards.
<             Allan Smith, Chemistry Department, Drexel
University
<


From theresa@si.fi.ameslab.gov  Sat Sep 12 04:20:41 1992
From: theresa@si.fi.ameslab.gov (Theresa Windus)
Subject: 2 TS's and 1 minimum
To: chemistry@ccl.net ()
Date: Sat, 12 Sep 92 9:20:41 CDT


  Ida and others interested:

  I have found several surfaces where one TS "connects" to a minimum and
a transition state.  Two references are

Windus,T.L.;Gordon,M.S.;Theor.Chim.Acta,83,21-30 (1992)
Windus,T.L.;Gordon,M.S.;Burggraf,L.W.;Davis,L.P.;J.Am.Chem.Soc.,113,4346-4347
  (1991)

  My current research suggests that there are several other systems that
behave in this manner.  These generally involve systems where symmetry
groups are changing along the reaction path and involve branching points on the
surface.  I would be interested to hear of other systems that behave in 
this manner.  (The systems I am studying involve pentacoordinated silicon 
anions and their pseudorotational motions.)

  Hope this helps!

  Theresa Windus
  Department of Chemistry
  Iowa State University
  Ames, IA  50011
  e-mail: theresa@si.fi.ameslab.gov

From jyu@ampac2.qtp.ufl.edu.bikini  Sat Sep 12 06:32:35 1992
Date: Sat, 12 Sep 92 10:32:35 EDT
From: jyu@ampac2.qtp.ufl.edu.bikini (Jiangua Yu)
To: B130778@vax.csc.cuhk.hk
Subject: Re:  Does a Transition Structure (TS) have to connect 2 minimum?


Hi, Ma,

This is a answer for your questions:

1. A transition state has to connect 2 minima based on its geometrical nature.

2. Because of 1., TS1 cann't connect TS2 directly. If you definetly sure you've
   got two transition states, you should locate at least 3 minima connecting as
   following:
    Mi1---Ts1---Mi2---Ts2---Mi3.

Good luck!

Jianguo Yu    

From SC18@NEMOMUS.bitnet  Sat Sep 12 15:55:18 1992
Date:        Sat, 12 Sep 92 19:55:18 EDT
From: SC18000 <SC18%NEMOMUS.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU>
To: <chemistry@ccl.net>
Subject: RE:TS connections


Dear Netters,
     There is an excellent discussion of TS connections in
"Quantum Chemistry of Organic Compounds: Mechanisms of Reactions"
by V.I. Minkin, B.Ya. Simkin, and R.M. Minyaev, Springer-Verlag,
New York etc., 1990.
     Sincerely,  KRF