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| Titel: |
Coupled ab initio potential energy surfaces for the two lowest 2A' electronic states of the C2H molecule |
| Auteur: |
BOGGIO-PASQUA, M. VORONIN, A.I. HALVICK, PH. RAYEZ, J.-C. VARANDAS, A.J. C. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 98 (2000) nr. 23 pagina's 1925-1938 |
| Jaar: |
2000-12-10 |
| Inhoud: |
Realistic two-valued potential energy surfaces for the reaction C(3P) + CH(X2Π) → C2 + H have been constructed from a set of high level ab initio data describing the first two 2A' electronic states of the C2H system. These states have linear equilibrium configurations, known as the X2Σ+ and A2Π states, and are coupled by a conical intersection. They lead to the formation of C2(X1Σ+g) and C2(a3Πu) considering an adiabatic dissociation process. The ab initio calculations are of the multireference configuration interaction variety and were carried out using a polarized triple-zeta basis set. Using the ab initio adiabatic energies and the matrix elements of the dipole moment, a 2 × 2 diabatic representation of the electronic Hamiltonian was built. Each element of this Hamiltonian matrix was expressed within the double many-body expansion (DMBE) scheme which is based, in this case, on the extended Hartree-Fock approximate correlation energy model (EHFACE). The analytical adiabatic potential energy surfaces are then obtained as the eigenvalues of this matrix, and display correctly the Σ/Π conical intersection. Moreover, the non-adiabatic couplings given by our analytical model are compared with the ab initio ones, and good qualitative agreement is observed. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
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