Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy

Name: Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy
Brand: Springer Netherlands
SKU: 9780792332640
Price: 122.21 EUR
Availability: InStock

Автор: S. Langhoff

Език:

Корици: С твърди корици

Издател: Springer Netherlands

Наличност: Външен склад

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The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab...

Информация за книгата

Автор

S. Langhoff

Език

Английски език

Корици

Книга - С твърди корици

Издадена

1995

страници

449

EAN

9780792332640

Enbook ID

05250228

Издател

Springer Netherlands

Теглоt

951

Размери

160 x 240 x 31

Пълно описание

The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiment. This focus is similar to the one taken in a book, Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. This is perhaps best illustrated in this volume by the chapter entitled `Spectroscopy of Large Organic Molecules' by Bjorn Roos and coworkers. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated ab initio study. §For researchers, teachers and students in chemistry and physics.

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Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy

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