| Autor: |
Errea, L. F., Fernández, L., Macías, A., Méndez, L., Rabadán, I., Riera, A. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 7/22/2004, Vol. 121 Issue 4, p1663-1669, 7p, 1 Diagram, 7 Graphs |
| Abstrakt: |
We present a method to ensure the sign consistency of dynamical couplings between ab initio three-center wave functions. The method also allows to systematically “diabatize” avoided crossings between two potential energy surfaces, including conical intersections. Illustrations are presented for H3+, LiH2+, and NH25+ quasimolecules.© 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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