Potential energy surfaces of low-lying states of the aluminum trimer
✍ Scribed by Gianfranco Pacchioni; Piercarlo Fantucci; Jaroslav Koutecký
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 516 KB
- Volume
- 142
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Complete active space MC SCF and restricted first-order CI calculations of low-lying states of Si, ('A,, 3Br, 'Br, 3B,, 'Bi, 3A2, 'A,) and potential energy surfaces of the 'A, and 3Br states are calculated. MRSDCI calculations are carried out for the 'A, and 'A\ (D3k) states. The ground state of Si,
The near-infrared emission spectrum of He 2 , excited in a Be hollow cathode discharge, has been recorded at high resolution using a Fourier transform spectrometer. The c 3 ⌺ g ϩ -a 3 ⌺ u ϩ (0 -0, 1-1, 2-2, 1-0, and 2-1) and C 1 ⌺ g ϩ -A 1 ⌺ u ϩ (0 -0 and 1-1) transitions have been observed in the 9
It is shown that the configuration interaction calculations of Walch and Laskowski for the ground 2E' state of Cus are consistent with truncating the potential energy at second order in the distance from the D,, conical intersection, which leads to a diabatic representation (the "quadratic coupling
Complete active space MC SCF (CAS SCF) followed by second-order configuration interaction (SOCI) calculations are carried out for the three lowest-lying states of ScH2. The potential energy surface of the 'A, state is investigated as a function of bending angle. A barrier ( < 36 kcal/mole) is found