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A theoretical study of the vibrational spectrum of maleimide

✍ Scribed by Eduardo C. Aguiar; João Bosco P. da Silva; Mozart N. Ramos


Book ID
108213337
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
225 KB
Volume
993
Category
Article
ISSN
0022-2860

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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