Large-scale CI calculations are carried out to obtain accurate potential energy surfaces for the . . . g 2 manifold (X 3 ⌺ g Ϫ , 1 1 ⌬ g , 1 1 ⌺ g ϩ ) of electronic states of NCN. Separation of the low-lying singlet states from the triplet ground state is computed in close agreement with the results
Ab initio study of the Renner-Teller effect in 1Δg state of CH2
✍ Scribed by Miljenko Perić; Sigrid D. Peyerimhoff; Robert J. Buenker
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 399 KB
- Volume
- 105
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
A variational approach is applied to calculate the vibronic energy levels and the corresponding wavefunctions for the \(X^{2} I_{u}\) electronic state of \(\mathrm{B}_{2} \mathrm{H}_{2}^{+}\). The potential surfaces involving variations of the symmetric B-H stretching, B-B stretching, trans- and cis
Large-scale CI calculations are carried out to obtain accurate bending potential energy curves for the 1 3 A 1 and 2 3 B 1 components of the A 3 u electronic state of NCN and the electric transition moment functions for the A 3 u -X 3 - g spectral system of this molecule. These data are combined to
Linear lahn-Teller coupling parameten for the %! \*El, state of C& and C6D: have been determined using beyond-Hartree-Fock ab initio methods. The vibmnic structure of the first band of the photoelectron spectrum of benzene has been computed including up to three nonseparable Jahn-Teller-active modes
The mechanism of electronic quenching of the A 2A state of CH by ground-state H, is qualitatively investigated by calculating the appropriate potential energy surfaces. It is shown that the appearance of an early potential barrier of 0.15 eV and of a late barrier of 0.6 eV on the potential energy su