Geometry optimization in ab initio scf calculations: The hydrogen clusters H+n(n = 7,9,11,13)

The structure of BO2 in its ground and l

The structure of BO2 in its ground and low-lying excited states from ab initio SCF RHF AND CI calculations

✍ Pál Császár; Walter Kosmus; Yurii N. Panchenko 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 446 KB

Potential curves for the X 2~g, A 2~u, B 2 C: and C 2x; electronic states of BO2 were calculated at ab initio SCF RHF and confiiuration Interaction (CI) level. The results obtained are consistent with a linear molecular model for all states considered. The calculated structural parameters and transi