메뉴 건너뛰기




Volumn 7, Issue 2, 2006, Pages 524-528

Optical properties of gas-phase tryptophan-silver cations: Charge transfer from the indole ring to the silver atom

Author keywords

Amino acids; Charge transfer; Density functional calculations; Laser spectroscopy; Silver

Indexed keywords

ABSORPTION SPECTROSCOPY; AMINO ACIDS; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTROMAGNETIC WAVE ABSORPTION; EXCITED STATES; GASES; LASER SPECTROSCOPY; MOLECULAR DYNAMICS; OPTICAL PARAMETRIC OSCILLATORS; OPTICAL PROPERTIES; POLYCYCLIC AROMATIC HYDROCARBONS; SILVER;

EID: 32944461072     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200500495     Document Type: Article
Times cited : (29)

References (36)
  • 30
    • 32944470730 scopus 로고    scopus 로고
    • note
    • The transition energies of excited states with relatively long-range charge-transfer character, calculated in the framework of TD-DFT, are usually red-shifted. The simplest explanation for this is that the highest occupied molecular orbital (HOMO) in DFT still corresponds approximately to the ionization potential (IP) but the lowest unoccupied molecular orbital (LUMO) is more bound than in HF and cannot be related to the electron affinity (EA). Therefore, the negative of the LUMO energy is larger than the electron affinity and the orbital energy difference corresponding to CT is considerably lower than the realistic excitation energy. Moreover, the DFT orbital energy is subjected to the so-called self-interaction (SI) error. Since this error is of the same order of magnitude for the occupied and virtual orbitals, the orbital energy differences are relatively good approximations for the excitation energies of non-CT valence excited states. They do not require a change in the number of electrons within independent subsystems, which is necessary for CT states.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.