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Ab initio calculation of structures and properties of molecules

✍ Scribed by C.E. Dykstra


Book ID
127454650
Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
2 MB
Series
Studies in Physical and Theoretical Chemistry
Edition
Elsevier
Category
Library
ISBN-13
9780444430137
ISSN
0167-6881

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✦ Synopsis


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. <br


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Structure and properties of X2O and XYO
✍ Patrick Chaquin; Mohamed Bahou; AndrΓ© Schriver; Louise Schriver πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 431 KB

Equilibrium structures, energies and vibrational frequencies of C120, Br20 and CIOBr isomers have been calculated using five selected DFT techniques. Comparison with available experimental data shows that S-VWN (LSD Slater exchange and LSD Vosko, Wilk and Nusair's correlation functional) and, to a l