Computational Methods in Chemistry
Joachim Bargon
mars 2013 · Springer Science & Business Media
Ebook
331
Pages
reportLes notes et les avis ne sont pas vérifiés En savoir plus
À propos de cet ebook
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.
Attribuez une note à ce ebook
Faites-nous part de votre avis.
Informations sur la lecture
Téléphones intelligents et tablettes
Installez l'appli Google Play Livres pour Android et iPad ou iPhone. Elle se synchronise automatiquement avec votre compte et vous permet de lire des livres en ligne ou hors connexion, où que vous soyez.
Ordinateurs portables et de bureau
Vous pouvez écouter les livres audio achetés sur Google Play en utilisant le navigateur Web de votre ordinateur.
Liseuses et autres appareils
Pour pouvoir lire des ouvrages sur des appareils utilisant la technologie e-Ink, comme les liseuses électroniques Kobo, vous devez télécharger un fichier et le transférer sur l'appareil en question. Suivez les instructions détaillées du centre d'aide pour transférer les fichiers sur les liseuses électroniques compatibles.
