Computers In Chemical Education And Research

Computers in Chemical Education and Research Computers in Chemical Education and Research Edited by Eduardo v. 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 Technology, Caracas, 1976. Computers in chemical education and research. Proceedings of the 3d of aseries of meetings; proceedings of the 2d (1973) are entered under title: Computers in chemical research and education. Includes index. 1. Chemistry-data processing-Congresses. 2. Chemistry-Computer-assisted instruction-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 Research, 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 1st 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 Chemica1 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 inc1uding speakers in many different areas. In addition, the perspective of this Conference was widened to inc1ude some topics i