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Ab Initio Topological Analysis of the Electronic Density in Proponium Cations

✍ Scribed by Okulik, Nora; Peruchena, Nélida; Esteves, Pierre M.; Mota, Claudio; Jubert, Alicia H.

Book ID
127132902
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
154 KB
Volume
104
Category
Article
ISSN
1089-5639

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✍ Z.-L. Cai; J.P. François 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 152 KB

The potential energy curves of the SiO ϩ cation for the low-lying electronic states, correlating to the first two lowest dissociation channels (Si ϩ ( 2 P u ) ϩ O( 3 P g ) and Si ϩ ( 2 P u ) ϩ O( 1 D g )), have been calculated at the internally contracted multireference configuration interaction (CM