From: "David Hakala" <hakalad -x- at -x- ameritech.net>
To: "Henry Pang" <hpangaus -x- at -x- hotmail.com>
Subject: Re: CCL:Seeing molecular orbitals?
Date: Tue, 25 Jul 2000 06:26:34 -0500
This is my attempt to try again....all I have to do is click on the
link
and
it goes directly to site,,,,I am using IE5 for a browser.
http://alphanla.chem.uga.edu/~buyong/philo/philo.html
----- Original Message -----
From: "Henry Pang" <hpangaus -x- at -x- hotmail.com>
To: <hakalad -x- at -x- ameritech.net>
Sent: Sunday, July 23, 2000 11:39 PM
Subject: Re: CCL:Seeing molecular orbitals?
> Hi David
>
> I would love to see it. Unfortunately I cannot raise after several ways.
> Could you sent it again? Thanks
>
> Henry
>
>
> >From: "David Hakala" <hakalad -x- at -x-
ameritech.net>
> >To: "Henry Pang" <hpangaus -x- at -x- hotmail.com>,
<CHEMISTRY -x- at -x- ccl.net>
> >CC: <vinutha.ramakrishna -x- at -x- ntu.edu.au>, <Ted.Lloyd
-x- at -x- vcp.monash.edu.au>,
> ><marg -x- at -x- freon.chem.swin.edu.au>, <Brian.Yates -x- at
-x- chem.utas.edu.au>,
> ><b_duke -x- at -x- lacebark.ntu.edu.au>
> >Subject: Re: CCL:Seeing molecular orbitals?
> >Date: Sun, 23 Jul 2000 23:35:27 -0500
> >
> >Henry are you familiar with the following link:
> >http://alphanla.chem.uga.edu/~buyong/philo/philo.html
> >This is a summary of a thesis on the Philosophy of
Computational
Quantum
> >Chemistry by Dr. Buyong Ma done at the University of Georgia, which may
be
> >of some interest to you, although from your comments I sense
that you
are
> >taking a significantly different approach than Ma.
> > Dave Hakala
> >----- Original Message -----
> >From: "Henry Pang" <hpangaus -x- at -x- hotmail.com>
> >To: <CHEMISTRY -x- at -x- ccl.net>
> >Cc: <vinutha.ramakrishna -x- at -x- ntu.edu.au>; <Ted.Lloyd
-x- at -x- vcp.monash.edu.au>;
> ><marg -x- at -x- freon.chem.swin.edu.au>; <Brian.Yates -x- at
-x- chem.utas.edu.au>;
> ><b_duke -x- at -x- lacebark.ntu.edu.au>
> >Sent: Thursday, July 20, 2000 7:05 PM
> >Subject: CCL:Seeing molecular orbitals?
> >
> >
> > > Hi Jens (Denmark)
> > >
> > > You said <But strictly speaking, this does not turn MOs into
> > > >observable quantities; MOs have no physical existence>
> > >
> > > I am new to computational chemistry. My background is medicine
and
human
> > > ecology in Australia. Your post is the first indicator I have
seen
over
> >a
> > > wide range of CCL and books which signals caution. I am
overwhelmed
by
> >the
> > > volume and intensity of work on the methodology and mensuration
of
> > > molecules, as if that were the end in itself. No where do I see
any
> >concern
> > > for a Philosophy of Computational Chemistry, which
addresses just
what
> >is
> > > computational chemistry and what its purpose might be
in our
Universe.
I
> > > cannot believe the objective is merely to measure everything and
simply
> > > document these data?
> > >
> > > Even at my early stage, I am seriously pondering writing material
> >jointly
> > > with my academic supervisor who is a computational
chemist, which
sets
> >out
> > > the link (as I see it) between cosmology, quantum theory,
relativity
and
> > > higher dimensions theory on the one hand and computational
chemistry
on
> >the
> > > other. I think molecules are the beautiful building blocks of our
> >Universe
> > > and created for a purpose. I decline the view molecules are just
chance
> > > particles. I suspect from my reading of CCL, my
intention may be
seen
as
> > > revolutionary if not outrageous and could well cause an uproar?
> > >
> > > Best wishes from Australia
> > >
> > > Dr Henry Pang
> > > Postgraduate Student, Computational Chemistry
> > > Faculty of Science, Information Technology and Education
> > > Northern Territory University
> > > PO Box U273 NT University 0815 Australia
> > > Mobile 61 419 682121 Fax 61 8 8946 6847 hpangaus -x- at -x-
hotmail.com
> > >
> > >
----------------------------------------------------------------------
> > >
> > > >From: "Jens Spanget-Larsen" <jsl -x- at -x-
virgil.ruc.dk>
> > > >To: CHEMISTRY -x- at -x- ccl.net
> > > >Subject: CCL:Seeing molecular orbitals?
> > > >Date: Thu, 20 Jul 2000 10:43:01 +0100
> > > >
> > > >Dear CCL:
> > > >
> > > >In a recent, most interesting publication ('Seeing molecular
orbitals',
> > > >Chem.Phys.Letters 321, 78-82 [2000]) scanning
tunneling microscopy
is
> >used
> > > >to
> > > >observe the shapes of single molecular orbitals of
the fullerene
C60:
> > > >
> > > > "..the scanning tunneling microscope (STM) is probing
a single
> >molecular
> > > > orbital (MO)."
> > > >
> > > >However, this reminds me of previous statements in the
literature
some
> >time
> > > >ago, associated with the advent of molecular photoelectron
> >spectroscopy,
> > > >f.i.
> > > >
> > > > "Chemists can see the orbital structure of even
fairly large
> >molecules
> > > >and no
> > > > longer have to rely on the predictions of
theoreticians"
> > > >
> > > > "Photoelectron spectroscopy has demonstrated
experimentally to
> >chemists,
> > > > physicists and other sceptics that molecular orbitals
really do
> >exist"
> > > >
> > > >I wonder whether this is acceptable terminology,
considering the
fact
> > > >that molecular orbitals are model constructs; they are not
physical
> > > >observables. By using approximations, such as Koopmans'
approximation,
> >many
> > > >experimental observations can be conveniently
interpreted in terms
of
> > > >theoretical MO data. But strictly speaking, this does not
turn MOs
into
> > > >observable quantities; MOs have no physical existence.
> > > >
> > > >Any comments?
> > > >
> > > >Yours, Jens >--<
> > > >
> > >
>=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
> > > >JENS SPANGET-LARSEN Phone: +45 4674 2000 (RUC)
> > > >Department of Chemistry +45 4674 2710 (direct)
> > > >Roskilde University (RUC) Fax: +45 4674 3011
> > > >P.O.Box 260 E-Mail: JSL -x- at -x-
virgil.ruc.dk
> > > >DK-4000 Roskilde, Denmark http://www.rub.ruc.dk/dis/chem/psos/
> > >
>=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=