Computers in Chemical Education and Research Computers in Chemical Education and Research Edited by v. Eduardo Ludeiia Instituto Venezolano de Investigaciones Cientificas Caracas, Venezuela Nora H. Sabelli University of Illinois at Chicago Cirele Chicago, Illinois and Arnold C. Wahl Science Applications, Inc. Schaumburg, Illinois SPRINGER St:IENt:E-+-BIJSINESS MEDIA, ~~t: Library of Congress Cataloging in PubIication Data International Conference on Computers in Chemical Research, Education, and Tech nology, Caracas, 1976. Computers in chemical education and research. Proceedings of the 3d of aseries of meetings; proceedings of the 2d (1973) are en tered under title: Computers in chemical research and education. Includes index. 1. Chemistry-data processing-Congresses. 2. Chemistry-Computer-assisted instruc tion-Congresses I. Ludeiia, Eduardo V. 11. SabelIi, Nora H. IIL Wahl, Arnold C_ IV. Title. QD39.3.E46I561976 542'.8 77-9473 ISBN 978-1-4684-2408-9 ISBN 978-1-4684-2406-5 (eBook) DOI 10.1007/978-1-4684-2406-5 Proceedings of the Third International Conference on Computers in Chemical Re search, Education, and Technology held at the Center for Advanced Studies, NIC, Caracas, Venezuela July 25-31, 1976 © 1977 Springer Science+Business Media New York Originally published by Plenum Press, New York in 1977 Softcover reprint of the hardcover 1s t edition 1977 All rights reserved No part of this book may be reproduced, stored in a retrieval system, or transmitted, in any form or by any means, electronic, mechanical, photocopying, microfllming, recording, or otherwise, without written permission from the PubIisher PROGRAM STEERING COMMITIEE Eduardo V. Ludefta Centro de Petroleo y Quimica Instituto Venezolano de Investigaciones Cientificas Caracas. Venezuela Nora H. Sabelli Computer Center and Department of Chemistry University of Illinois at Chicago Circle Chicago, Illinois Amold C. Wahl Science Applications, Inc. Schaumburg, Illinois SCIENTIFIC ADVISORY COMMITTEE B. Beme Columbia University Jacob Bigeleisen University of Rochester N. LCarr Gulf Research and Development, Pittsburgh R. W. Collins Eastern Michigan University W.Geist University of Freiburg D. Hadzi University of Ljubljana L I..apidus Princeton University W. Lester IBM, San Jose Peter Lykos Illinois Institute of Technology R. E. Christoffersen University of Kansas PREFACE The impact of computers on all rea1ms of Chemistry has been one of the most important factors in the deve10pment of this science during the last years. In recognition of this fact, in 1971, the "First International Conference on Computers in Chemi ca1 Research and Education" , was held at DeKa1b, I11inois, USA. A second Conference took p1ace in Ljub1jana, Yugos1avia in 1973 and this third Conference in Caracas, Venezuela, in 1976. The aim of these conferences was to provide a high level forum for the 1eading researchers to exchange information at the frontiers of present day computer app1ications to the different fie1ds of Chemistry. The present "Third International Conference on Computers in Chemica1 Research, Education and Techno10gy", whose proceedings are pub1ished in the present vo1ume, was conceived, by means of aseries of invited 1ectures, as a survey of the present-date state of the art in some of the most relevant areas of computer app1ications in Chemistry. It is, of course, impossible to condense in the 1imited time of a conference all that is important, new and exciting in this fie1d. We have tried, however, to balance the content by inc1ud ing speakers in many different areas. In addition, the perspec tive of this Conference was widened to inc1ude some topics in Chemica1 Techno10gy. We have considered this modification advis ab1e in view of the fact that computers have become indispensable too1s in the contro1 and optimization of industria1 chemica1 pro cesses and, therefore, have a direct inf1uence upon chemica1 tech no10gy tor both deve10ped and deve10ping countries. The common thread of computer use and the prerequisite forma- 1ization unifies the diversity of topics in this Conference. The techno10gica1 innovation provided by the computer itse1f has open ed the way for a broadened perspective among the particu1ar fie1ds of chemistry. We have attempted to present a view of current work and attitudes in the main fie1ds: handling of 1arge data basis, education, techno10gy and computationa1 chemistry. The computer offers the opportunity to deepen the understanding of particu1ar chemica1 phenomena whi1e at the same time re1ating seeming1y disparate aspects of Chemistry. viii PREFACE This trend will become more and more apparent as automation is incorporated into the routine laboratory procedures, as pro grams for different chemical processes are made easily accessible to researchers and as new innovations such as artificial intelli gence are introduced in order to reduce the toil of repetitive labour. We are convinced that we are at the verge or a very important cybernetic revolution which will have deep implications in human thinking. In this regard, we hope that this Conference has met the demand of the present time by bringing together people who are actors in this change. Also, by publishing these Proceedings, we hope to contribute toward the spreading of this knowledge and and of this experience, in the expectation that it will catalyse some further development. The Organizing Committee deeply acknowledges the financial support of the following institut ions in Venezuela without whose help the realization of this Conference and the publication of its Proceedings could not have been accomplished: FONINVES, CON ICIT, Ministerio de Hacienda, Facultad de Ciencas de la U.C.V. and IBM of Venezuela. In addition we are very thankful to the Center for Advanced Studies at IVIC, for its constant support. Eduardo V. Ludena Nora H. Sabelli Arnold C. Wahl CONTENTS Mapping of Chemica1 Data Bases Using a Re1ationa1 Data Base Structure 3 Martha E. Wi11iams and Keith MacLaury Computer Aided Design of Experiments and Automatie Data Processing • • • • • 25 P. A. D. de Maine, J. A. Lucas 11, and M. Stubican Computer Based Teaching of Chemiscry • • • • 49 Stan1ey G. Smith Computer Enhanced Chemica1 Education: Any Computer Can Be Used • • • • • • • • • • • •• 59 George Brubaker The Effective Use of Non-Tutoria1 Computer Methods in Chemistry Education • 87 Rona1d W. Co11ins The Computer's Ro1e in Undergraduate Chemistry Education: Report on a Study for UNESCO 113 Peter Lykos Automation in an Industria1 Research Laboratory 133 W. E. Kaufman, F. J. Krambeck, C. D. Prater, and V. W. Weekman, Jr. Current Research and Deve10pment in Computer-Aided Process Design • • • • • • • • •• 145 Arthur W. Westerberg x CONTENTS Theoretical Studies of Metal Clusters as Models for Surface Phenomena 171 R. P. Messmer and D. R. Salahub Semi-Empirical Molecular Orbital Calculations Relevant t~ Adsorption and Catalysis On Metal Surfaces 189 George Blyholder Comparison of Different Theoretical Approaches in the Study of Chemisorption On Metal Sources • • • • • • • • • 211 Nora V. Cohan and Mariana Weissmann Cluster Method Multiple Scattering Ca1cu1ations of E1ectronic Density of States for Amorphous and Liquid Metallic A110ys • 225 Jaime Keller Description of Rapid Rearrangements With the Aid of Longuet-Higgins Group Theory. Spectroscopy and Reaction Mechanisms • • • • • • • • • 261 Car1 Trind1e, Thomas Bouman, Sambhu Datta, and Charles Duncan The Study of Chemica1 Structure and Reactivity By Means of Computations • • • • • • 291 Massimo Simonetta Computer Determination of Mo1ecu1ar Properties for Diatomics • 309 L. Engelbrecht and Juergen Hinze Computers as an Aid in Organic Synthesis Design 337 Josef Brandt, Josef Freidrich, Johann Gasteiger, C1emens Jochum, Wolfgang Shuberg, and Ivar Ugi Chemistry of Large Mo1ecu1ar Systems Using Mo1ecular Quantum Mechanics • • • • • • • 357 R. P. Ange1i, S. D. Hornung, and R. E. Christoffersen Computer P1anning of Research in Organic Chemistry • . • • • • • • • • • • •• 381 W. Todd Wipke Computer Aided Interpretation for the Structure Elucidation of Organic Compounds • • .. 393 J. T. Clerc CONTENTS xl Computer Assisted Chemica1 Reasoning • 401 Bruce Buchanan and Dennis H. Smith Dynamics of Chemisorption and Heterogeneous Reactions 423 George Wolken, Jr. Quantum Chemistry and Sma11 Moleeule Dynamies 447 A. C. Wahl List of Contributors • 467 Index 471 Computers in Chemical Education and Research