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Theoretical Chemistry via Minicomputer

Pearson, Peter K. and Lucchese, Robert R. and MILLER, William H. and Schaefer, Henry F., III (1977) Theoretical Chemistry via Minicomputer. In: Minicomputers and Large Scale Computations. ACS Symposium Series. No.57. American Chemical Society , Washington, DC, pp. 171-190. ISBN 9780841203877.

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Certainly one of the most important and far-reaching developments in chemistry over the past decade has been the emergence of theory as a predictive tool of semi-quantitative reliability. This statement is no way meant to detract from the pre-1960 theoretical chemistry that provided, through the work of men such as Linus Pauling, Robert Mulliken, and Henry Eyring, the modern foundations of valence theory and chemical kinetics. Contemporary theoretical research is obviously built upon the achievements of these pioneers. However the distinguishing feature of modern theoretical chemistry is the ability not only to correlate existing experimental data (and make rough qualitative predictions), but also to provide an a priori description of chemical phenomena that allows precise predictions to be tested by experiment.

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Additional Information:© 1977 American Chemical Society. Published in print 1 June 1977. We wish to sincerely thank Drs. W. H. Cramer and O. W. Adams of NSF for their support of this project, especially during its early and more controversial stages. We also thank Professors Jim Brown, Edward Hayes, Maurice Schwartz, Don Secrest, Stanley Hagstrom, and Peter Lykos for their thoughtful comments on the draft version of this report. Supported by the National Science Foundation, Grant GP-39317.
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Series Name:ACS Symposium Series
Issue or Number:57
Record Number:CaltechAUTHORS:20180404-105733267
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Official Citation:Theoretical Chemistry via Minicomputer PETER K. PEARSON, ROBERT R. LUCCHESE, WILLIAM H. MILLER, and HENRY F. SCHAEFER III Minicomputers and Large Scale Computations. June 1, 1977 , 171-190 DOI:10.1021/bk-1977-0057.ch013
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:85597
Deposited By: Ruth Sustaita
Deposited On:04 Apr 2018 18:23
Last Modified:15 Nov 2021 20:30

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