Excited State Property of Hardly Photodissociable Heme−CO Adduct Studied by Time-Dependent Density Functional Theory
✍ Scribed by Ohta, Takehiro; Pal, Biswajit; Kitagawa, Teizo
- Book ID
- 126325047
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 211 KB
- Volume
- 109
- Category
- Article
- ISSN
- 0022-3654
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📜 SIMILAR VOLUMES
## Abstract A large number of scalar as well as spinor excited states of OsO~4~, in the experimentally accessible energy range of 3–11 eV, have been captured by time‐dependent relativistic density functional linear response theory based on an exact two‐component Hamiltonian resulting from the symme
## Abstract The Sakurai‐Sugiura projection (SS) method was implemented and numerically assessed for diagonalization of the Hamiltonian in time‐dependent density functional theory (TDDFT). Since the SS method can be used to specify the range in which the eigenvalues are computed, it may be an effici