Concepts vs. Accuracy??
- From: Jan Jensen <NU145752 ( ( at ) ) VM1.NoDak.EDU>
- Organization: North Dakota Higher Education Computer Network
- Subject: Concepts vs. Accuracy??
- Date: Tue, 05 Mar 91 20:43:52 CST
In response to David Bernhold's thoughts, a quote from Levine's 'classical'
QUANTUM CHEMISTRY:
Approximation of the helium ground-state wave function as a product
of hydrogenlike 1s orbitals with effective nuclear charge zeta [...] provides
a simple physical picture that is in accord with the usual chemical concepts;
however, this function does not give a very accurate value for the energy.
When we use a function like [...] with a hundred or so terms, we get an
extremely accurate wave function and energy, but we lose the simple physical
interpretation. This is a general occurrence in quantum chemistry; "the
more accurate the calculations become the more the concepts tend to vanish
into thin air."[6]
[6] R. S. Mulliken, J. Chem. Phys., 43, s2 (1965).
Levin, pg. 209
Jan Jensen (NU145752 ( ( at ) ) NDSUVM1.EDU)
Dept. of Chemistry
North Dakota State University
Fargo, ND 58105
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