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Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
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Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy (Paperback, Softcover reprint of the original 1st ed. 1995)
Loot Price: R3,155
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Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy (Paperback, Softcover reprint of the original 1st ed. 1995)
Series: Understanding Chemical Reactivity, 13
Expected to ship within 18 - 22 working days
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The theoretical chemist is accustomed to judging the success of a
theoretical prediction according to how well it agrees with an
experimental measurement. Since the object of theory is the
prediction of the results of experiment, that would appear to be an
entirely satisfactory state ofaffairs. However, ifit is true that
"the underlying physicallaws ...for the whole ofchemistryare
...completely known" (1), thenit
shouldbepossible,atleastinprinciple, topredict theresults of
experiment moreaccurately than they canbe measured. Ifthe
theoreticalchemist could obtain exact solutions ofthe Schrodinger
equation for many-body systems, then the experimental chemist would
soon become accustomed to judging the success ofan experimental
measurement by how well it agrees with a theoretical prediction. In
fact, it is now possible to obtainexact solutions ofthe Schrodinger
equation for systems ofa few electrons(2-8). These systems include
the molecular ion Ht, the molecule H , the reaction intermediate
H-H-H, the unstable pair H-He, the 2 stable dimer He2' and the
trimer He3. The quantum Monte Carlo method used in solving the
time-independent Schrodinger equation for these systems is exact in
that it requires no physical or mathematical assumptions beyond
those of the Schrodinger equation. As in most Monte Carlo methods
there is a statistical or sampling error which is readily
estimated.
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