HDTenEightyP/NetNews huggingface dataset:
From: mancini@fysik.uu.se (Derrick C. Mancini)
Newsgroups: sci.chem
Subject: Re: ab initio calculations
Followup-To: sci.chem
Date: 7 Jan 1993 15:28:39 GMT
Organization: Fysikum, Uppsala Universitet
Distribution: world
NNTP-Posting-Host: usx221.fysik.uu.se

In article <19522@smoke.brl.mil>, bunte@tbd2.brl.mil (Steven Bunte ) wrote:
> 
> I would highly recommend the book
> 
> AB INITIO MOLECULAR ORBITAL THEORY by
> Warren Hehre, Leo Radom, Paul v.R. Schleyer and John Pople.
> 
> This book is published by Wiley & Sons and is available for around
> $100.  The information in the book is based upon the GAUSSIAN
> series of ab initio programs.
> 

      FYI

      Library of Congress call number: QD 461 .A185 1986
      ISBN: 0-471-81241-2

Derrick C. Mancini
Fysiska Institutionen  -  Uppsala Universitet
Box 530  S751 21  Uppsala  Sverige
mancini@fysik.uu.se
---------------------------------------------
"Are we having fun yet?"  -  Zippy
Organization: Doctoral student, Chemistry, Carnegie Mellon, Pittsburgh, PA
Newsgroups: sci.chem
Date: Fri,  8 Jan 1993 10:58:16 -0500 
From: "Jimmie M. Raines" <jr4s+@andrew.cmu.edu>
Subject: Re: electrospray tandem mass spec for protein sequencing

> From: ramin@brain.bchs.uh.edu (ramin homayouni)
> Subject: electrospray tandem mass spec for protein sequencing
> Date: 7 Jan 1993 01:41:58 GMT
> 
> Hello netters,
> I have recently heard from a colleague that protein sequences may be determined  
> by using electrospray tandem mass spectroscopy.  My knowledge in this field is  
> extremely poor. So I'm wondering if anyone would suggest some references which  
> review this technique and discuss the pros and cons of using this technique in  
> comparison with traditional methods of protein sequencing. 
I believe the following book fits the bill:

Mass Spectrometry of Biological Materials
ed. by Charles N. McEwen and Barbara S. Larsen
Practical Spectroscopy Series Volume 8
Pub. by Marcel Dekker, Inc.  New York and Basel.

I hope you can find it in your library.

Jim

------------------------------------------------------------------------------
Jim Raines, Doctoral Student			| Phone:  (412) 268-3134
Chemistry/Biophysics, Carnegie Mellon University| FAX:          268-7129
------------------------------------------------------------------------------
		  "Who cares who's views these are?"
------------------------------------------------------------------------------
Newsgroups: sci.chem
From: James Petts <pettsj@visigoth.demon.co.uk>
Subject: Re: Potassium Chloride uses?
X-Xxmessage-Id: <A76EE7C27D010855@visigoth.demon.co.uk>
X-Xxdate: Tue, 5 Jan 93 07:22:42 GMT
Organization: No Affiliation
X-Useragent: Nuntius v1.1.1d13
Date: Tue, 5 Jan 1993 07:24:21 GMT

In article <1993Jan4.200745.3742@mtu.edu> MATTHEW T. LATOURETTE,
mtlatour@next11 writes:
>> >   She didn't look like she would have any class related reason for
it,
>> >espically since classes are over.  Can someone enlighten me as to
what  
>she
>> >may have needed it for?

Massive IV infusion of KCl is a very good and painless way to commit 
suicide. A doctor here in the UK was convicted of manslaughter or murder 
(can't remember which) recently when he overdosed a terminal cancer 
patient with it.

 ===> James Petts <===

*** CAUTION - READ THIS .sig AT YOUR OWN RISK! ***************************
*                                                * NOTE! VISIGOTH HAS NO *
* Q. Wenn ist das Nunstueck git und Slotermeyer? * CONNECTION WITH ANY   *
* A. Ja!... Beiherhund das Oder die Flipperwaldt * OTHER SITE AT         *
*    gersput!                                    * DEMON.CO.UK           *
*                                                *                       *
**************************************************************************
*  pettsj@visigoth.demon.co.uk (preferred), pettsj@cix.compulink.co.uk   *
**************************************************************************
From: daniel@raphael.acpub.duke.edu (Daniel Crawford)
Newsgroups: sci.chem
Subject: Summer Research Fellowships for Undergraduates
Date: 5 Jan 93 20:11:12 GMT
Organization: Center for Computational Quantum Chemistry


                       The University of Georgia

               CENTER FOR COMPUTATIONAL QUANTUM CHEMISTRY

             Summer Research Fellowships for Undergraduates

LOCATION: The Center for Computational Quantum Chemistry, The University
of Georgia in Athens, Georgia.

DIRECTOR: Dr. Henry F. Schaefer, III.

RESEARCH: Each Summer Research Fellow will conduct an independent
research project under the guidance of a Senior Scientist and will
receive adequate training (lectures and computer workshops) in molecular
quantum mechanics and spectroscopy.  Research at the CCQC involves the
use and development of state-of-the-art theoretical methods to describe
the electronic structure of molecules.  A wide variety of chemical
problems have been examined using _ab initio_ methods such as
Self-Consistent Field, Configuration Interaction, and Coupled Cluster.

Some examples include: 
(1) silicon analogs of common hydrocarbon compounds;
(2) potential energy hypersurfaces governing elementary gas-phase
    chemical reactions;
(3) problems in physical organic chemistry, including carbenes and
    biradicals;
(4) hydrogen-bonded systems.

QUALIFICATIONS: Applicants should have completed their junior
undergraduate year and have outstanding academic credentials.
Successful candidates invariably have an interest in pursuing Ph.D.
studies in theoretical physical chemistry in the United States.

STIPENDS: $1300 per month for a 10-12 week period.  Up to $400 in travel
assistance will be provided.

APPLICATION DEADLINE: April 1, 1993


   Send Resume, Academic Transcript and Two Letters of Reference to:

		       	T. Daniel Crawford
	     Center for Computational Quantum Chemistry
	             The University of Georgia
		     Athens, Georgia 30602-2556

Note: Resumes will be accepted via E-mail; transcripts and letters of
reference must be sent via U.S. mail.

For e-mail replys and further information, write to:

           crawdad%sherman.ccqc.uga.edu@athena.cs.uga.edu
From: john@hansa.CChem.Berkeley.EDU (john daugherty)
Newsgroups: sci.chem
Subject: ab initio calculations
Date: 6 Jan 1993 01:36:39 GMT
Organization: Department of Chemical Engineering, U.C. Berkeley
Distribution: world
NNTP-Posting-Host: hansa.cchem.berkeley.edu
Keywords: ab initio calculations

Hi,
   I'm interested in trying to calculate the molecular structures and global
potential energy surfaces of several small molecules.  Does anyone know of qood
reference books or review articles on these subjects and on ab initio calculations
in general?  Also, where do I obtain information on the standard programs that 
are available for ab initio calculations? 
 
      Thanks in advance!
             JD


Newsgroups: sci.chem
From: dblackbu@alleg.edu (Dave Blackburn)
Subject: Re: Liquid Metals
Organization: Allegheny College
Distribution: sci.chem
Date: Tue, 12 Jan 1993 22:19:21 GMT

In article <1993Jan12.170015.12539@cs.sfu.ca> jones@cs.sfu.ca (John Jones)  
writes:
|Why is mercury a liquid, while its neighbours in the periodic table
|are high-melting-point solids?  A simple answer might be that the
|interatomic bonds in mercury are unusually weak, but then what is
|responsible for the weakness of these bonds?

From Petrucci & Harwood's "General Chemistry" 6th ed. (Macmillan, 1992) which  
I am currently preparing to use: (pg. 346)
"The reason why mercury is a liquid at room temperature is something of a  
mystery and not completely understood. ... In atoms of high atomic number,  
because of the high nuclear charge, electrons that come close to the nucleus  
are accelerated to high speeds, and their masses increase" 
The text explains that the relativistic effect makes the 6s electrons  
especially stable so that the metallic bonding is too weak to stabilize a  
crystalline solid structure and "mercury becomes almost as stable as a noble  
gas - sort of a noble liquid."
The combination of a stable d10s2 configuration with the relativistic  
stabilization of the 6s orbital peaks at mercury. 
--

* Dave Blackburn  dblackbu@alleg.edu  flames to self@home.dev.null *          
* Chemistry, Macs, Hypercard, cats,  <>< religion, & the Dead      *
* (Anyone else who held these opinions would be as crazy as I am.) *
*   "Sometimes the songs that we hear are just songs of our own"   *
Newsgroups: sci.chem,rec.models.scale
From: pgravel@nap.amoco.com (Philip L. Gravel)
Subject: Re: Recommendations on glue for PETE plastic?
Reply-To: pgravel@nap.amoco.com (Philip L. Gravel)
Organization: Amoco Chemical Company
Date: Wed, 6 Jan 1993 19:16:01 GMT

In article <C0E6I7.KC3@usenet.ucs.indiana.edu>, ntaib@silver.ucs.indiana.edu 
(Iskandar Taib) writes:
 
> >I may be a bit confused here but I thought the soft drink bottles
> 
> What do they use to hold the black plastic bases on the bottles? I think
> its some kind of hot glue, isn't it?

I believe so.  The base is (inexpensive) polyethylene.

Phil

-----
Philip L. Gravel                           Internet: pgravel@nap.amoco.com
Amoco Chemical Company, Chicago, IL        Phone:    (312)856-3553
----------
These opinions aren't worth the paper they're written on and
certainly don't reflect those of my employer.
Newsgroups: sci.chem
From: edremy@leland.Stanford.EDU (eric remy)
Subject: Re: ab initio calculations
Keywords: ab initio calculations
Organization: DSG, Stanford University, CA 94305, USA
Date: Wed, 6 Jan 93 19:12:14 GMT

In article <1idd37INNdv8@agate.berkeley.edu> john@hansa.CChem.Berkeley.EDU (john daugherty) writes:
>Hi,  I'm interested in trying to calculate the molecular structures
>and global potential energy surfaces of several small molecules.
>Does anyone know of qood reference books or review articles on these
>subjects and on ab initio calculations in general?  Also, where do I
>obtain information on the standard programs that are available for ab
>initio calculations?    

>Thanks in advance!   JD 

If you want to avoid spending $100 on  Pople's book, try Szabo and
Ostlund, _Modern Quantum Chemistry_, McGraw-Hill, 1989.  It's an
exceptionally clear introduction to the topic.

If you need an ab-initio program, try contacting the Quantum Chemistry
Program Exchange at Indiana University.  Your library should have a
copy of their catalogue, if not, try

QCPE
Dept. of Chemistry
Indiana University
Bloomington, Indiana, 47405
(812)-855-4784

Their catalogue has basic info on program capabilities, the programs
come with more explicit documentation.

Hope this helps.


-- 
Eric R.      edremy@d31ha0.Stanford.EDU       Department of Chemistry
                        -1/2\nabla^2\psi_{T-72}
Newsgroups: sci.chem
From: bjgaed@bb1t.monsanto.com
Subject: Re: Metallic Element
Organization: Monsanto Company, St. Louis, MO
Date: Wed, 6 Jan 1993 14:00:42 GMT

In article <8529@charon.cwi.nl>, vanloon@cwi.nl (Maarten van Loon) writes:
> Hello,
> 
> I am puzzled by a question I read somewhere for several weeks now.
> Finally I decided to ask for help to professionals.
> The question is the following:
> 
>     Which Swedish village gave its name to four metallic
>     elements?
> 
> I hope I translated the expressions correctly, becauce the problem was
> posed in Dutch.
> Maybe, it is cryptical: the name of the village consists of four metallic
> elements of the periodic system.
> But maybe it is not cryptic: in this (still unknown to me) village 
> four elements where discovered.
> 
> Thanks for any help or clue and happy new year to everybody,
> 
> Maarten
> -- 
> ---------------------------------------------------------------------
> | Maarten van Loon           |  Don't hurry, be happy               |
> | email: vanloon@cwi.nl      |  Not knowing Bach = not really living|

Erbium (No.68); Terbium (No. 65); Ytterbium (No. 70); Yttrium (No. 
39);  all named for the town of Ytterby.  I don't know *why* this town 
was singled out for so much honor, but those are the elements.



-- 
--Electric Monk            (Bruce Gaede); 
                            e-mail: bjgaed@ccmail.monsanto.com

"...and then time started seriously to pass."
--Douglas Adams, _Dirk Gently's Holistic Detective Agency_
From: ramin@brain.bchs.uh.edu (ramin homayouni)
Newsgroups: sci.chem
Subject: electrospray tandem mass spec for protein sequencing
Date: 7 Jan 1993 01:41:58 GMT
Organization: University of Houston
NNTP-Posting-Host: brain.bchs.uh.edu

Hello netters,
I have recently heard from a colleague that protein sequences may be determined  
by using electrospray tandem mass spectroscopy.  My knowledge in this field is  
extremely poor. So I'm wondering if anyone would suggest some references which  
review this technique and discuss the pros and cons of using this technique in  
comparison with traditional methods of protein sequencing. 
Also, does anyone know of a service which will sequence a protein using  
electrospray tandem mass spec?

ANY input on this topic will be greatly appreciated.

Thank you in advance.

Please reply to : Ramin@brain.bchs.uh.edu
Newsgroups: sci.chem,rec.models.scale
From: whitman@nssdca.gsfc.nasa.gov (Rusty Whitman)
Subject: Re: Recommendations on glue for PETE plastic?
News-Software: VAX/VMS VNEWS 1.41    
Organization: NASA - Goddard Space Flight Center
Date: Tue, 5 Jan 1993 13:19:00 GMT

In article <1993Jan4.192314.15834@nap.amoco.com>, pgravel@nap.amoco.com (Philip L. Gravel) writes...
>In article <1993Jan1.231625.29359@netcom.com>, amillar@netcom.com (Alan 
>Millar) writes:
> 
>> I am making a model, and I would like to use the plastic from the
>> common U.S. 2-liter soft drink bottles.  I chose this plastic because 
>> it is so freely available.  The label identifies the plastic as "PETE".
>>
> > Can anyone tell me what this plastic is,
> 
>PETE = polyethylene terephthalate ester
>       -   -        -             -
>otherwise known as polyester (yes, the very same stuff that goes into 
>clothing)
> 
>>                                          and what a good glue for it
>> would be?
> 
>Hot melt adhesives (glue guns) normally work pretty well although they might 
>prove difficult to use in your application.  Polyester is also used in 
>photographic film so you might want to stop by your local camera shop and see 
>what kind of adhesives they have available for splicing film.
> 

I may be a bit confused here but I thought the soft drink bottles were
PET, which I think is different than PETE.  Well, at any rate, I tried
building a model rocket out of a 1 liter bottle.  I found that every
type of glue I tried would not bond with the bottle material.  Things
would stick, but they would not bond.  I had a chemist that works for
Kodak explain to me all about PET (or PETE, whichever it is).  It takes
some very toxic solvents to dissolve the material.  There is a good 
reason for this, you don't want the contents of the bottle which you
intend to drink to leach out chemicals from the plastic.  Anyway, I 
wound up drilling a couple holes in the bottle and pushing epoxy
through them to make rivets to hold my fins on.  This worked just fine.
As an aside, this chemist told me that Kodak makes about 80% of the
plastic soda bottles used in the U.S.  I wish I still had his 
description but I must have deleted it since none of the files I
dusted off contained his post.

Rusty Whitman - "just my opinions"
Newsgroups: sci.chem
From: gkj@jacobs.esd.ornl.gov (Gary K. Jacobs)
Subject: Analysis of Cl in soils
Organization: Oak Ridge National Laboratory
Date: Tue, 5 Jan 1993 11:50:57 GMT

Any suggestions on "non-destructive" methods for determining Cl in  
soils and rocks down to levels of tens of ppm? I am aware of the  
method requiring fusion of the sample, dissolution of fused sample,  
and then using either ion specific electrode or ion chromotagrphy  
methods to determine Cl.

thanks.

gary jacobs
Oak Ridge National Lab
From: pk03+@andrew.cmu.edu (Paul Karol)
Newsgroups: sci.chem
Subject: Re: Metallic Element
Date: 6 Jan 93 04:56:16 GMT
Article-I.D.: andrew.UfGjAEO00iUzM1UlVk
Organization: Chemistry, Carnegie Mellon, Pittsburgh, PA

Ytterby, Sweden has elements 39, 65, 68, and 70 named after it: 
yttrium, terbium, erbium and ytterbium.

Paul J. Karol
Nuclear Chemist
Newsgroups: sci.chem
From: Gary  Truemner <truemner@rd.hydro.on.ca>
Subject: repost: HELP..find inorganic sputtered sealant for sensor crystal
X-UserAgent: Nuntius v1.1.1d12
X-XXMessage-ID: <A772F80B2801C8B9@pc-truemner.rd.hydro.on.ca>
Organization: ONTARIO HYDRO Research Lab
Date: Fri, 8 Jan 93 14:25:29 GMT
X-XXDate: Fri, 8 Jan 93 09:21:15 GMT

We would appreciate ANY info RE: a material and/or process to seal (from water
absorption) and also electrically insulate a piezo-electric ceramic crystal,
to be used for Ultrasonic flaw detection in hostile environment:
-Lithiated heavy water (Ph-10) at 300 C, 1500psi. (10MPa)
-High radiation fields (>1 Mrads gamma + neutrons)

__repost NEW:
Material used must be inorganic since organics do not survive the radiation
fields.
Ceramic adhesive & sealants do not lend themselves well to this assembly. We
are
thinking along the lines of using sputtering or some such process to acheive
the
adherence neccessary.   



------      |        |Truemner@ice3.kcps.rd.hydro.on.ca
|        |      |        |   GARY TRUEMNER (416)207 6380 FAX:(416)237 9285 
|        |      ------ONTARIO HYDRO.Automated NDT&Welding.R&D Lab     
|        |      |        |800 Kipling Ave.M/S KR172.Toronto.Ontario.M8Z 5S4
------      |        |   _a Never Ending Story believer.avoid the NOTHING
From: lmh@iago.caltech.edu (Henling, Lawrence M.)
Newsgroups: sci.chem
Subject: Re: Potassium Chloride uses?
Date: 4 Jan 1993 13:04 PDT
Organization: California Institute of Technology
Distribution: world
NNTP-Posting-Host: iago.caltech.edu
News-Software: VAX/VMS VNEWS 1.41    

In article <1993Jan4.200134.4672@netcom.com", howard@netcom.com (Howard Berkey) writes...
" 
"Non-sodium table salt, or for mixing with NaCl to make low-sodium
"salt.  My dad had (well, still has) a heart condition and sodium is
"really bad for him.  The low sodium salt he got had a lot of KCl in
"it.
" 
And KCl for table salt is advertised as 'light' (or is that 'lite'?) salt.

larry henling  lmh@shakes.caltech.edu
Newsgroups: sci.chem,rec.models.scale
From: thorn@phoenix.radonc.unc.edu (Jesse Thorn)
Subject: Re: Recommendations on glue for PETE plastic?
Organization: Radiation Oncology, NCMH/UNC, Chapel Hill, NC
Date: Mon, 4 Jan 1993 15:08:31 GMT

In article <1993Jan1.231625.29359@netcom.com> amillar@netcom.com (Alan Millar) writes:
>
>Can anyone tell me what this plastic is, and what a good glue for it
>would be?  

I have had success using superglue to attach PETE plastic to styrene.

--Jesse
From: jones@cs.sfu.ca (John Jones)
Newsgroups: sci.chem
Subject: Liquid Metals
Keywords: bonding, liquid metals
Date: 12 Jan 93 17:00:15 GMT
Distribution: sci.chem
Organization: CSS, Simon Fraser University, Burnaby, B.C., Canada

Why is mercury a liquid, while its neighbours in the periodic table
are high-melting-point solids?  A simple answer might be that the
interatomic bonds in mercury are unusually weak, but then what is
responsible for the weakness of these bonds?
Organization: Doctoral student, Chemistry, Carnegie Mellon, Pittsburgh, PA
Newsgroups: sci.chem
Date: Mon, 11 Jan 1993 14:42:13 -0500 
From: "Jimmie M. Raines" <jr4s+@andrew.cmu.edu>
Subject: Re: electrospray tandem mass spec for protein sequencing
	<0fHOGM200WB60TVkZr@andrew.cmu.edu>

> 
> > From: ramin@brain.bchs.uh.edu (ramin homayouni)
> > Subject: electrospray tandem mass spec for protein sequencing
> > Date: 7 Jan 1993 01:41:58 GMT
> > 
> > Hello netters,
> > I have recently heard from a colleague that protein sequences may be determined  
> > by using electrospray tandem mass spectroscopy.  My knowledge in this field is  
> > extremely poor. So I'm wondering if anyone would suggest some references which  
> > review this technique and discuss the pros and cons of using this technique in  
> > comparison with traditional methods of protein sequencing. 
> I believe the following book fits the bill:
> 
> Mass Spectrometry of Biological Materials
> ed. by Charles N. McEwen and Barbara S. Larsen
> Practical Spectroscopy Series Volume 8
> Pub. by Marcel Dekker, Inc.  New York and Basel.
> 

Oops!  I was partially wrong.  This book explains Fast Atom
Bombardment and Tandem mass spectrometry and their place with chemical
methods.  It does not, however, go into electrospray MS.  I'm sorry
for the false lead.

Jim

------------------------------------------------------------------------------
Jim Raines, Doctoral Student			| Phone:  (412) 268-3134
Chemistry/Biophysics, Carnegie Mellon University| FAX:          268-7129
------------------------------------------------------------------------------
		  "Who cares whose views these are?"
------------------------------------------------------------------------------
From: vanloon@cwi.nl (Maarten van Loon)
Newsgroups: sci.chem
Subject: Metallic Element
Date: 6 Jan 93 08:26:27 GMT
Organization: CWI, Amsterdam

Hello,

I am puzzled by a question I read somewhere for several weeks now.
Finally I decided to ask for help to professionals.
The question is the following:

    Which Swedish village gave its name to four metallic
    elements?

I hope I translated the expressions correctly, becauce the problem was
posed in Dutch.
Maybe, it is cryptical: the name of the village consists of four metallic
elements of the periodic system.
But maybe it is not cryptic: in this (still unknown to me) village 
four elements where discovered.

Thanks for any help or clue and happy new year to everybody,

Maarten
-- 
---------------------------------------------------------------------
| Maarten van Loon           |  Don't hurry, be happy               |
| email: vanloon@cwi.nl      |  Not knowing Bach = not really living|
From: rlr@acsu.buffalo.edu (Raymond Roskwitalski)
Newsgroups: sci.chem
Subject: Re metal [dumb question from a non-chemist]
Date: 12 Jan 93 02:34:41 GMT
Organization: UB
Originator: rlr@bromine.chem.buffalo.edu


> Is the study/chemistry of metals generally regarded as part of
>inorganic chemistry, or would that just be grouped into physical
>chemistry generally?

The chemistry of metals with small organic molecules (called Ligands) is
called Organometallic chemistry. Abstraction of metals from their ores 
is placed in Inorganic chemistry texts. Generally metal chemistry is not 
placed in physical chemistry headings. Structural properties of their crystal
structures would be found in both Inorganic and Physical texts. 

> stereochemistry seems to considered a
>branch of organic chemistry, but isn't it just "3-dimensional"
>chemistry, and therefore not restricted to organic compounds?

Yes you are correct in that stereochemistry is not restricted to organic 
compounds. In fact molecules are three dimensional physical bodies having a
specified mass. The reason for your confusion is that you do not know how 
chemists are trained. They take courses with titles like Organic, Analytic,
Inorganic, Physical. In each course you are introduced to different topics.
Of course you are expected to remember each one :)
By the way an advanced course where stereochemistry returns is group theory.
Newsgroups: sci.chem