| Autor: |
Plakhutin, Boris N. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 12/1/2003, Vol. 119 Issue 21, p11429, 8p, 4 Charts |
| Abstrakt: |
The paper presents a group-theoretical analysis of the new approach to calculating molecular ions C[sub 60][sup N±] (I[sub h]) based on the multipole expansion of interelectronic interactions and of the results of calculations presented by Nikolaev and Michel (NM) [J. Chem. Phys. 117, 4761 (2002)]. By combining the NM method with the theory of “integral invariants” developed by Plakhutin and Judd & Lo, we represent the basic formulas and quantities of the former method in the symmetry-reduced form corresponding to a full separation of variables. This enables us to derive two general relationships between multipole expansion data for complementary configurations, electronic γ[sup N] and hole (γ[sup +])[sup N]. These relationships are used to correct the numerical data (coefficients of the multipole expansion and the energies of the states) presented by NM for the hole configurations (t[sub 1u][sup +])[sup N] and (h[sub u][sup +])[sup N]. Some new possible applications of the modified (symmetry-reduced) NM method are discussed. © 2003 American Institute of Physics. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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