文档介绍：Fundamentals of
Quantum Chemistry
This page intentionally left blank
Fundamentals of
Quantum Chemistry
Molecular Spectroscopy
and Modern Electronic
putations
Michael Mueller
Rose-Hullman Institute of Technology
Terre Haute, Indiana
KLUWER ACADEMIC PUBLISHERS
NEW YORK, BOSTON, DORDRECHT, LONDON, MOSCOW
eBook ISBN: 0-306-47566-9
Print ISBN: 0-306-46596-5
©2002 Kluwer Academic Publishers
New York, Boston, Dordrecht, London, Moscow
Print ©2001 Kluwer Academic/Plenum Publishers
New York
All rights reserved
No part of this eBook may be reproduced or transmitted in any form or by any means, electronic,
mechanical, recording, or otherwise, without written consent from the Publisher
Created in the United States of America
Visit Kluwer Online at:
and Kluwer's eBookstore at: http://ebooks.
Foreword
As quantum theory enters its second century, it is fitting to examine just
how far it e as a tool for the chemist. Beginning with Max Planck’s
agonizing conclusion in 1900 that linked energy emission in discreet bundles
to the resultant black-body radiation curve, a body of knowledge has
developed with profound consequences in our ability to understand nature.
In the early years, quantum theory was the providence of physicists and
certain breeds of physical chemists. While physicists honed and refined the
theory and studied atoms and ponent systems, physical chemists
began the foray into the study of larger, molecular systems. Quantum theory
predictions of these systems were first verified through experimental
spectroscopic studies in the ic spectrum (microwave, infrared
and ultraviolet/visible), and, later, by nuclear ic resonance (NMR)
spectroscopy.
Over two generations these studies were hampered by two major
drawbacks: lack of resolution of spectroscopic data, and plexity of
calculations. This powerful theory that promised understanding of the
fundamental nature of molecules faced formidable challenges. The
following examp