Relativistic time-dependent density functional calculations for the excited states of the cadmium dimer
β Scribed by Kullie, Ossama
- Book ID
- 122800719
- Publisher
- Elsevier Science
- Year
- 2013
- Tongue
- English
- Weight
- 406 KB
- Volume
- 415
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract A large number of scalar as well as spinor excited states of OsO~4~, in the experimentally accessible energy range of 3β11 eV, have been captured by timeβdependent relativistic density functional linear response theory based on an exact twoβcomponent Hamiltonian resulting from the symme
Configuration interaction (CI) calculations restricted to single excitations with respect to a closed-shell ground state determinant have been performed using modified CI-Hamiltonian matrix elements. Shifted molecular-orbital (MO) eigenvalues from Kohn-Sham density functional theory (DVI') are used
## Abstract Dressed TimeβDependent Density Functional Theory (Maitra et al., J Chem Phys 2004, 120, 5932) is applied to selected linear polyenes. Limits of validity of the approximation are briefly discussed. The implementation strategy is described. Results for the 2^1^__B__~__u__~ and 2^1^__A__~_