Ab initio ~.kulations are performed 10 obtiin potenti energy curves for the X lx', state of Liz and Na\_. and the >; 2~; and A 'C; Ufcs of their anions The A 'Xi 31; curves are fwund IO mtersect the X 'z~>!z curves at lo\\ ener~res and are expected to phy ;! mtljor role in the e-+ hlz -hl-+ 11 proce
Theoretical potential energy curves and spectroscopic properties of the X2Σu+ and A2Σg+ states of He2+
✍ Scribed by A. Khan; K.D. Jordan
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 343 KB
- Volume
- 128
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The MC SCF procedure is utilized to determine the potential energy curves of the first two states of He; and to determine the spectroscopic constants of the ground state. The resulting spectroscopic constants are in significantly better agreement with experiment than are the predictions of prior theoretical studies.
📜 SIMILAR VOLUMES
Introduction taneously. The HP and DF\* peaks are distinctly broader than the Ar peaks, and incipient splitting can The preceding paper [I J has presented a purely be se-en in some of the DF+ peaks. 'This is attributed theoretical (Hartree-Fock) calculation of the X\*IYI to the \*l-I,,,-\*lI a,\* sp
The electric dipole transition moments of the He; molecular ion between its two lowest 'X: states and its first six excited %+ states are computed at various internuclear distances between 0.8 and 4.0 a,. The results are obtained with two different A0 ba8sis sets at the multireference CI level of tr
Reliable MRD-CI calculations have been carried out on the He: '2: ground and first six excited states. The adiabatic potential energy curves and the non-adiabatic matrix elements at the numerous avoided crossings have been obtained, from these, approximate diabatic curves have been constructed. The
Rarkee-Fock, energy curves have been calculated for the X2tI a.nd 2Z\*states of HP and applied to an analysis. of the photoelectron spectra of HF. The 2$+ energy curve is found to have a barrier about 0.07 eV high due primarily