Electron Correlation in Molecules - ab initio Beyond Gaussian Qua, Philip E. Hoggan
Автор: Stein Название: Highly Accurate Spectroscopic Parameters from Ab Initio Calculations ISBN: 3658148292 ISBN-13(EAN): 9783658148294 Издательство: Springer Рейтинг: Цена: 60940.00 T Наличие на складе: Есть у поставщика Поставка под заказ. Описание: In this thesis accurate predictions for the spectroscopic parameters of l-C3H+ and C4 are made from state-of-the-art electronic structure calculations. Both molecules are of interest to interstellar cloud chemistry and only scarce experimental information about their rovibrational properties is available. Christopher J. Stein recapitulates the basics of the computational methods applied and gives an in-depth description of the computer program developed for the rovibrational calculations.
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