Computational Methods in Chemistry

Language: English

Published by Springer, Humana, 2013

1468437305 / 9781468437300

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Druck auf Anfrage Neuware - Printed after ordering - The papers collected in this volume were presented at an international symposium on Computational Methods in Chemistry. This symposium was sponsored by IBM Germany and was held September 17-19, 1979, in Bad Neuenahr, West Germany. According to Graham Richards [Nature 278, 507 (1979)] the 'Third Age of Quantum Chemistry' has started-;-where the results of quantum chemical calculations have become so accurate and reliable that they can guide the experimentalists in their search for the unknown. The particular example highlighted by Richards was the suc cessful prediction and subsequent identification of the relative energies, transition probabilities and geometries of the lowest triplet states of acetylene. The theoretical predictions were based chiefly upon the work of three groups: Kammer [Chern. Phys. Lett. ~, 529 (1970)] had made qualitatively correct predictions; Demoulin [Chern. Phys. 11, 329 (1975)] had calculated the potential energy curves for the two lowest triplet states (3 and 3 ) of B A acetylene; and Wetmore and Schaefer III [J. Chern. Phys. ~~ 1648 (1978)] had determined the geometries of the cis (3B and ~A ) and the trans (3B and 3A ) isomers of these two sta~es. Inua 2 2 guided search, Wendt, Hunziker and Hippler [J. Chern. PHys. 70, 4044 (1979)] succeeded in finding the predicted near infrared absorption of the cis triplet acetylene (no corresponding absorp tion for the trans form was found, which is in agreement with theory), and the resolved structure of the spectrum confirmed the predicted geometries conclusively.

Seller Inventory # 9781468437300

Title
Computational Methods in Chemistry
Author
Joachim Bargon
Publisher
Springer, Humana
Publication year
2013
Condition
Neu
Binding
Taschenbuch
Language
English
ISBN 10
1468437305
ISBN 13
9781468437300
Item weight
595 grams
Dimensions
244x170x19 mm

AHA-BUCH GmbH

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