TAILIEUCHUNG - Ebook A guide to molecular mechanics and quantum chemical calculations: Part 1

(BQ) Part 1 book "A guide to molecular mechanics and quantum chemical calculations" has contents: Potential energy surfaces, theoretical models, quantum chemical models, molecular mechanics models, graphical models, equilibrium geometries, reaction energies, equilibrium conformations,.and other contents. | A Guide to Molecular Mechanics and Quantum Chemical Calculations Warren J. Hehre WAVEFUNCTION Wavefunction, Inc. 18401 Von Karman Ave., Suite 370 Irvine, CA 92612 first page 1 3/21/03, 10:52 AM Copyright © 2003 by Wavefunction, Inc. All rights reserved in all countries. No part of this book may be reproduced in any form or by any electronic or mechanical means including information storage and retrieval systems without permission in writing from the publisher, except by a reviewer who may quote brief passages in a review. ISBN 1-890661-18-X Printed in the United States of America first page 2 3/21/03, 10:52 AM Acknowledgements This book derives from materials and experience accumulated at Wavefunction and Q-Chem over the past several years. Philip Klunzinger and Jurgen Schnitker at Wavefunction and Martin HeadGordon and Peter Gill at Q-Chem warrant special mention, but the book owes much to members of both companies, both past and present. Special thanks goes to Pamela Ohsan and Philip Keck for turning a “sloppy manuscript” into a finished book. first page 3 3/21/03, 10:52 AM first page 4 3/21/03, 10:52 AM To the memory of Edward James Hehre 1912-2002 mentor and loving father. first page 5 3/21/03, 10:52 .

• Toán học
• Potential energy surfaces
• Molecular mechanics
• Quantum chemical calculations
• Theoretical models
• Quantum chemical models
• Equilibrium conformations
• Computational chemistry
• Reaction coordinates
• Reaction rates
• Conformation searching
• Spin contamination
• Molecular mechanics models
• Graphical models
• Equilibrium geometries
• Journal of Chemistry
• Addition reaction
• Spiro Ge heterocyclic
• Heterocyclic germanium compounds
• Product oxagermacyclopropane
• Chemical kinetics
• Experimental procedures
• The kinetic analysis
• Experimental data
• Chemical reactions