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Diatomic molecule data for parametric methods. I by Fernando Ruette; Morella Sánchez; Rafael Añez; Aleida Bermúdez; Anibal Sierraalta is a Chemistry article available to read on EtoBox.

What is Diatomic molecule data for parametric methods. I about?

A survey of experimental and theoretical data for all diatomic molecules X-Y offirst, second, and third rows of the Periodic Table elements has been carried out. These data are required for parameterization of new methods based on simulation techniques. Dissociation energies, equilibrium bond distances, vibrational frequencies, and electronic states are presented for all possible combinations from H through Ar (171 molecules). Only neutral systems in the ground state have been treated except in the case of slightly stable molecules where positively charged and excited states have also been considered. When data are not available in the literature, theoretical calculations are performed using a DFT approach.

Who reads Diatomic molecule data for parametric methods. I?

Author

Fernando Ruette; Morella Sánchez; Rafael Añez; Aleida Bermúdez; Anibal Sierraalta

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0166-1280)

Published

2005

Language

EN

Field

Chemistry (Physical Sciences)