Molecular Orbital Theory


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1. Registration Number: RE-642-366

Title: Molecular orbital theory; an introductory lecture note and reprint

volume. By acCarl J. Ballhausen and Harry B. Gray.

Claimant: Carl J. Ballhausen (A)

Effective Registration Date: 1 Nov93

Original Registration Date: 7Dec64;

Original Registration Number: A357882.

Original Class: A

Permission granted for scanning and deposition in Caltech CODA by telephone call from Carl J.

Ballhausen, June 1, 2006 per Dana L. Roth.

FRONTIERS IN CHEMISTRY

Ronald Breslow and Martin Karplus, Editors

Columbia University

CONTRIBUTIONS TO THE THEORY

OF CHEMICAL KINETICS

T. A. Bak

MOLECULAR ORBITAL THEORY

C. J. Ballhausen K0benhavns Universitet

H. B. Gray Columbia University

THERMODYNAMICS OF SMALL SYSTEMS :

Parts I and II

T. L. Hill University of Oregon

LECTURES ON QUANTUM THEORY OF

MOLECULAR ELECTRONIC STRUCTURE

R. G. Parr The Johns Hopkins University

THE BIOSYNTHESIS OF STEROIDS, TERPENES,

AND ACETOGENINS

J. H. Richards California Institute of Technology

J. B. Hendrickson Brandeis University

OXIDATION MECHANISMS : Applications to Organic

Chemistry

R. Stewart University of British Columbia

COMPUTER PROGRAMMING

FOR ORGANIC CHEMISTS

K. J. Wiberg Yale University

MOLECULAR ORBITAL

THEORY

An Introductory Lecture Note and Reprint Volume

C. J. BALEHAUSEN

i.1 F

Kmbenhavns Universitet

and

HARRY B. GRAY

Columbia University

W. A. BENJAMIN, INC. 1965

New York Amsterdam

Preface
These notes are based on lectures on molecular orbital theory that we have presented at the University of Copenhagen and Columbia University. They were designed primarily for advanced-undergraduate and first-year graduate students as an introduction to molecular orbital theory. It is apparent that the molecular orbital theory is a very useful method of classifying the ground and excited states of small molecules. The tran- sition metal complexes occupy a special place here, and the last chapter is devoted entirely to this subject. We believe that modern inorganic chem- ists should be acquainted with the methods of the theory, and that they will find approximate one-electron calculations as helpful as the organic chemists have found simple Hiickel calculations. For this reason, we have included a calculation of the permanganate ion in Chapter 8. On the other hand, we have not considered conjugated pi systems because they are excellently discussed in a number of books. Our intuitive approach in the use of symmetry methods is admittedly nonrigorous and therefore will be unsatisfactory to purists, but we believe this is the best way to introduce symmetry ideas to the majority of students. Once the student has learned how to use symmetry methods, it will be easier for him to appreciate more formal and rigorous treatments. Several reprints of papers on molecular orbital theory are included in the back of the book. The papers treat a substantial number of the impor- tant molecular geometries. The reader should be able to follow the discus- sions after reading through the lecture notes. We thank our colleagues in New York and Copenhagen for help with the manuscript. We gratefully acknowledge the help of Dr. Arlen Viste and Mr. Harold Basch in preparing Appendix 8-B. Finally, it is a plea- sure to acknowledge the expert assistance of Mrs. Diane Celeste in pre- paring the final manuscript.

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