Relative stability of the2
A
1g
and2
E
g states of the C2H
6
+
ion |
| |
| Authors: | Federico Moscardó Miguel Paniagua Emilio San-Fabián |
| |
| Institution: | (1) Departamento de Química Física y Química Cuántica, Centro Coordinado UAM-CSIC, Universidad Autónoma de Madrid, Cantoblanco, Madrid-34, Spain |
| |
| Abstract: | Anab initio study of the relative stability for the states2
A
1g
and2
E
g of C2H
6
+
has been carried out. The results of the Open Shell Restricted Hartree-Fock calculations lead to assign the2
A
1
g
as the ground state of the molecule in agreement with previous SCF calculations.The correlation energy associated to both states has been calculated within the correlation hole model and the results, contrary to those obtained from Configuration Interaction calculations, do not alter qualitatively the conclusions from SCF. |
| |
| Keywords: | C2H
6
+ ion relative stability of the2
A
1g and2
E
g states of  " target="_blank">gif" alt="sim" align="MIDDLE" BORDER="0"> |
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