文档介绍：Computational Chemistry
.
Errol G. Lewars
Computational Chemistry
Introduction to the Theory and Applications
of Molecular and Quantum Mechanics
Second Edition
Prof. Errol G. Lewars
Trent University
Dept. Chemistry
West Bank Drive 1600
K9J 7B8 Peterborough Ontario
Canada
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ISBN 978-90-481-3860-9 e-ISBN 978-90-481-3862-3
DOI -90-481-3862-3
Springer Dordrecht Heidelberg London New York
Library of Congress Control Number: 2010938715
# Springer ScienceþBusiness Media . 2011
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To Anne and John,
who know what their contributions were
Preface
Every attempt to employ mathematical methods in the study of chemical questions
must be considered profoundly irrational and contrary to the spirit of chemistry. If
mathematical analysis should ever hold a prominent place in chemistry – an
aberration which is happily almost impossible – it would occasion a rapid and
widespread degeneration of that science.
pte, French philosopher, 1798–1857; in Philosophie Positive,
1830.
A dissenting view:
The more progress the physical sciences make, the more they tend to enter the
domain of mathematics, which is a kind of center to which they all converge. We
may even judge the degree of perfection to which a science has arrived by the
facility to which it may be submitted to calculation.
Adolphe Quetelet, French astronomer, mathematician, statistician, and sociolo-
gist, 1796–1874, writing in 1828.
This second editio