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of Quantum Chemistry Molecular Spectroscopy and Modern Electronic Structure Computations  \nMichael Mueller  \nRose-Hullman Institute of Technology Terre Haute, Indiana  \nKLUWER ACADEMIC PUBLISHERS  \nNEW YORK, BOSTON, DORDRECHT, LONDON, MOSCOW  \neBook ISBN: 0-306-47566-9  \nPrint ISBN: 0-306-46596-5  \n©2002 Kluwer Academic Publishers  \nNew York, Boston, Dordrecht, London, Moscow  \nPrint ©2001 Kluwer Academic/Plenum Publishers New York  \nAll rights reserved  \nNo 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  \nCreated in the United States of America  \nVisit Kluwer Online at: [http://kluweronline.com](http://kluweronline.com)  \nand Kluwer's eBookstore at: [http://ebooks.kluweronline.com](http://ebooks.kluweronline.com)  \nForeword  \nAs quantum theory enters its second century, it is fitting to examine just how far it has come 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 their component 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 electromagnetic spectrum (microwave, infrared and ultraviolet/visible), and, later, by nuclear magnetic resonance (NMR) spectroscopy.  \nOver two generations these studies were hampered by two major drawbacks: lack of resolution of spectroscopic data, and the complexity of calculations. This powerful theory that promised understanding of the fundamental nature of molecules faced formidable challenges. The following example may put things in perspective for today’s chemistry faculty, college seniors or graduate students: As little as 40 years ago, force field calculations on a molecule as simple as ketene was a four to five year dissertation project. The calculations were carried out utilizing the best mainframe computers in attempts to match fundamental frequencies to experimental values measured with a resolution of five to ten wavenumbers  \nvi Foreword  \nin the low infrared region! Post World War II advances in instrumentation, particularly the spin-offs of the National Aeronautics and Space Administration (NASA) efforts, quickly changed the landscape of highresolution spectroscopic data. Laser sources and Fourier transform spectroscopy are two notable advances, and these began to appear in undergraduate laboratories in the mid-1980s. At that time, only chemists with access to supercomputers were to realize the full fruits of quantum theory. This past decade’s advent of commercially available quantum mechanical calculation packages, which run on surprisingly sophisticated laptop computers, provide approximation technology for all chemists. Approximation techniques developed by the early pioneers can now be carried out to as many iterations as necessary to produce meaningful results for sophomore organic chemistry students, graduate students, endowed chair professors, and pharmaceutical researchers. The impact of quantum mechanical calculations is also being felt in certain areas of the biological sciences, as illustrated in the results of conformational studies of biologically active molecules. Today’s growth of quantum chemistry literature is as fast as that of NMR studies in the 1960s.  \nAn excellent example of the introduction of quantum chemistry calculations in the undergraduate curriculum is found at the author’s institution. Sophomore org","cbCaiheq3dJHduRw","https://ap.wps.com/l/cbCaiheq3dJHduRw","pdf",6239781,280,"English","# Foreword\n# Preface","[{\"question\":\"Who is the textbook intended for?\",\"answer\":\"It is designed for undergraduate and graduate students, with the primary target being undergraduate chemistry majors.\"},{\"question\":\"What prerequisites does the text require?\",\"answer\":\"Students should have completed a year of calculus, a mechanics physics course, and at least a year of chemistry.\"},{\"question\":\"What learning outcomes does the book emphasize?\",\"answer\":\"The book builds a foundation in quantum mechanics principles, formulations, and applications, supporting quantum theory problem solving and electronic structure calculations.\"}]","Fundamentals of Quantum Chemistry - Molecular Spectroscopy and Modern Electronic Structure Computations | PDF",1789976165,706]