Ab Initio Calculation of the Structures and Properties of Molecules (Studies in Physical and Theoretical Chemistry)

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9780444430137: Ab Initio Calculation of the Structures and Properties of Molecules (Studies in Physical and Theoretical Chemistry)

This book is intended as a guide to the ab initio calculation of molecular structure and properties. It provides the necessary working information to enable the non-specialist to use and understand electronic structure methods and related computing technology, despite the high level of sophistication of quantum chemical methods.

The initial chapters define and outline theoretical concepts, methods and computational approaches. Descriptive information and definitions of the terminology are given first; more detailed and mathematical explanations follow. These first chapters thus provide the background information needed to use the extensive literature of ab initio electronic structure theory. The next chapter first provides an overview of the technical issues relating to molecular properties, and then gives a rather detailed but general development. The latter part of this chapter is mainly intended for those first encountering the methodologies of properties determination and intending to pursue further developments. The other chapters provide reviews of calculations in the literature and assessments of factors influencing accuracy.

The book is particularly useful to those who need a working understanding of ab initio calculations and well-suited to graduate students and researchers in computational and theoretical chemistry, researchers in electronic structure, spectroscopists and organic chemists.

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Dykstra, C.E.
Published by Elsevier Science
ISBN 10: 044443013X ISBN 13: 9780444430137
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Book Description Elsevier Science. Book Condition: Good. Ex-library, so some stamps and wear, but in good overall condition. Bookseller Inventory # Z1-W-026-00671

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Dykstra, Clifford E.
Published by Amsterdam: Elsevier, 1988, (1988)
ISBN 10: 044443013X ISBN 13: 9780444430137
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Book Description Amsterdam: Elsevier, 1988, 1988. Hard bound, first edition, studies in physical and theoretical chemistry no. 58, 275pp includes large bibliography of cited literature, and author and subject indexes. Ex-library copy with 'withdrawn' stamps inside and library pocket inside front cover (on pastedown). Corners moderately rubbed else very good in blue laminated boards. 643 grams. All books in stock and available for immediate shipment from Winnipeg, Manitoba. Bookseller Inventory # 17961

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