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Theoretical study of the excitation spectrum of azomethane

✍ Scribed by Péter G. Szalay; Adelia J.A. Aquino; Mario Barbatti; Hans Lischka


Book ID
108089238
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
673 KB
Volume
380
Category
Article
ISSN
0301-0104

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Theoretical study of the AsN spectrum
✍ G. Ohanessian; G. Durand; F. Volatron; Ph. Halwick; J.P. Malrieu 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 327 KB

The ground 'Zg', the lowest t311, t3A and '-%-excited states of the AsN molecule have been calculated using a double-zeta + polarization + diffuse basis set, large CI and non-empirical pseudopotentials. Agreement with experimental ';. oe and transition energies is good. The calculated D\_\_ is 4.22