Re: CCL:Seeing molecular orbitals?

Henry Pang:
 > 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?
 Dear Henry,
 thank you for your comments. However, my little message "Seeing molecular
 orbitals?" was not intended to be highly philosophical. - The
 "molecular
 orbital" is a model concept, a one-electron wavefunction which serves as a
 convenient building block in the description of molecular many-electron states,
 but it is not an "observable" in the physical, quantum mechanical
 sense.  In
 the molecular orbital approximation, the instantaneous correlation of the
 movements of the individual electrons is neglected; the electrons are allowed
 to "feel" each other only in an average manner.  Hence, per
 definition, the
 molecular orbital has no "physical existence", no matter what you
 imply by the
 word 'existence'.
 Yours, Jens >--<
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 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 "-at-" virgil.ruc.dk
 DK-4000 Roskilde, Denmark   http://www.rub.ruc.dk/dis/chem/psos/
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