Chemical Reactivity and Excited-State Density Functional Theory
β Scribed by Chattaraj, P. K.; Poddar, A.
- Book ID
- 118119078
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 52 KB
- Volume
- 103
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The theoretical description of charge distribution, and related properties, such as chemical reactivity descriptors of chemical compounds, has Ε½ . greatly benefited from the development of density functional theory DFT methods. Indeed, most concepts stemmed from DFT but, up to now, they have been us
The exchange-correlation potential associated with excited-state density functional theory is studied numerically using accurate electron densities for ground and excited states of He, Be, Ne, Mg, and Ar. The long-range and short-range behaviors of this potential are discussed. First-excitation ener
Density functional theory for a single excited state is presented using Kato's theorem and the concept of adiabatic connection. The degenerate case is also detailed. The optimized potential method is generalized. The generalized Krieger, Li, and Ε½ . Iafrate KLI approximation is derived.
A spin-annihilation technique for a single determinant formed from Kohn-Sham orbitals is described for the calculation of excited state singlet energies. This procedure accurately calculates the 1 IB u ~ 1 lAg vertical transition for s-trans-l,3butadiene using the Becke-Lee-Yang Parr (BLYP) function