AM1 Study of the Ground and Excited State Potential Energy Surfaces of Symmetric Carbocyanines
✍ Scribed by Rodríguez, Javier; Scherlis, Damián; Estrin, Darío; Aramendía, Pedro F.; Negri, R. Martín
- Book ID
- 127101217
- Publisher
- American Chemical Society
- Year
- 1997
- Tongue
- English
- Weight
- 252 KB
- Volume
- 101
- Category
- Article
- ISSN
- 1089-5639
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📜 SIMILAR VOLUMES
A b initio calculations employing a standard double-zeta basis set augmented with various polarization functions have been used to investigate the lowest energy region of the ground-state potential energy surface of the formamide molecule. Hartree-Fock calculations with only d polarization functions
PotentA energy curves for low-lying doublet states of AlH+ dlssociatmg to Ai+ + H, Al+(3P) f H, Ai+ f Hand Al(\*P) + H+ have been detemuned by ab mitt0 confiiatton interaction calculations. Tbe B' \*E+ state is predicted to be bound with a bond length of 2.06 A. Shallow muum are found for 4 \*Z+ and