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ePub Computing Methods in Quantum Organic Chemistry download

by H.H. Greenwood

ePub Computing Methods in Quantum Organic Chemistry download
Author:
H.H. Greenwood
ISBN13:
978-0471326403
ISBN:
0471326402
Language:
Publisher:
John Wiley & Sons Ltd (January 1, 1972)
Category:
Subcategory:
Chemistry
ePub file:
1609 kb
Fb2 file:
1506 kb
Other formats:
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Rating:
4.3
Votes:
480

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Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.

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Get a full overview of Advances in Quantum Chemistry Book Series. Most recent Volume: Rufus Ritchie, A Gentleman and a Scholar. This series provides a one-stop resource for following progress in this interdisciplinary area.

This book is an introduction to computational chemistry, molecular mechanics, and molecular orbital calculations, using a personal . Let us start with a famous problem in quantum mechanics: blackbody radiation.

This book is an introduction to computational chemistry, molecular mechanics, and molecular orbital calculations, using a personal microcomputer. No special com-putational skills are assumed of the reader aside from the ability to read and write a simple program in BASIC. No mathematical training beyond calculus is assumed. We can sample the energy density of radiation rðn; TÞ within a chamber at a xed temperature T (essentially an oven or furnace) by opening a tiny transparent window in the chamber wall so as to let a little radiation out.

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