SAC-CI Calculation of a Series of the Lowest 2-Pi-States of HCl+ and HBr+ Ions

The symmetry-adapted-cluster configuration interaction (SAC-CI) method is used for ab initio calculation of electronic structure of HCl+ and HBr+ molecular ions. Potential energy curves (PEC) are obtained for a series of low-lying 2Pi-states starting from the ground state, X-2Pi. The PEC for both HC...

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Veröffentlicht in:	arXiv.org 2012-02
Hauptverfasser:	Gurin, Valerij S, Korolkov, Mikhael V, Matulis, Vitaly E
Format:	Artikel
Sprache:	eng
Schlagworte:	Asymptotic properties Configuration interaction Electronic structure Mathematical analysis Molecular ions Molecular structure Potential energy
Online-Zugang:	Volltext
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