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Volumn 110, Issue 19, 1999, Pages 9765-9768

Optical origin of efficient and selective trans↔cis isomerization in photoexcited polyenes: An ab initio calculation

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0042532490     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.478942     Document Type: Article
Times cited : (4)

References (22)
  • 6
    • 0003656919 scopus 로고    scopus 로고
    • Benjamin/Cummings, Menlo Park, CA
    • N. A. Campbell, Biology, 4th ed. (Benjamin/Cummings, Menlo Park, CA, 1996).
    • (1996) Biology, 4th Ed.
    • Campbell, N.A.1
  • 11
    • 0030299802 scopus 로고    scopus 로고
    • The radiative process can be as important as the nonradiative process. In bacteriorhodopsin, the radiative process occurs on the same time scale as the photoproduct appears [see K. C. Hasson et al., Proc. Natl. Acad. Sci. USA 93, 15124 (1996)].
    • (1996) Proc. Natl. Acad. Sci. USA , vol.93 , pp. 15124
    • Hasson, K.C.1
  • 12
    • 0017116405 scopus 로고
    • The radiative rate is [1/(0.5 ps)] at room temperature (Ref. 17) [1/(40 ps)] at 90 K and [1/(60 ps)] at 70 K [R. R. Alfano et at., Biophys. J. 16, 541 (1976);
    • (1976) Biophys. J. , vol.16 , pp. 541
    • Alfano, R.R.1
  • 13
    • 85030371404 scopus 로고
    • S. L. Shapiro et al., Biophys. J. ibid. 23, 383 (1978)], which is comparable to the nonradiative rate [1/(1 ps)].
    • (1978) Biophys. J. , vol.23 , pp. 383
    • Shapiro, S.L.1
  • 15
    • 85034519981 scopus 로고    scopus 로고
    • note
    • Actually, we initially also attempted to employ density functional theory to calculate potentials, as it is faster and in some senses includes the exchange interaction, which seems to be superior to the Hartree-Fock approximation. Our calculation showed that even with the best density functional, the total energy is lower than that of the HF calculation, but the wavefunction was found to be poor after we checked the Mulliken population for each atom against other higher-level calculations. This certainly influences the dipole transition elements.
  • 18
    • 85034493338 scopus 로고    scopus 로고
    • note
    • The authors thank one of the referees for pointing this out to them.
  • 20
    • 85034516897 scopus 로고    scopus 로고
    • note
    • Transition elements smaller than 0.01 D are not shown.
  • 21
    • 85034500440 scopus 로고    scopus 로고
    • note
    • In retinal whether it goes to the cis or trans configuration also depends on surrounding proteins, which regulate different barriers.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.