메뉴 건너뛰기




Volumn 119, Issue 8, 2003, Pages 4204-4215

Quasiperiodic orbit analysis of nonadiabatic cis-trans photoisomerization dynamics

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; GROUND STATE; HAMILTONIANS; ISOMERIZATION; KINETIC ENERGY; MATHEMATICAL MODELS; PHOTOREACTIVITY; POTENTIAL ENERGY; THREE DIMENSIONAL;

EID: 0042381498     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1592794     Document Type: Article
Times cited : (21)

References (61)
  • 1
    • 0003692531 scopus 로고    scopus 로고
    • edited by B. J. Berne, G. Cicotti, and D. F. Coker (World Scientific, Singapore)
    • Quantum and Classical Dynamics in Condensed Phase Simulations, edited by B. J. Berne, G. Cicotti, and D. F. Coker (World Scientific, Singapore, 1998).
    • (1998) Quantum and Classical Dynamics in Condensed Phase Simulations
  • 45
    • 0042993616 scopus 로고    scopus 로고
    • note
    • 2 harmonic-oscillator states for the remaining two vibrational degress of freedom. This results in a systems of 240 000 coupled first-order differential equations, which are solved using a Runge-Kutta-Merson scheme with adaptive step size.
  • 47
    • 0041991964 scopus 로고    scopus 로고
    • note
    • In the case E = 0, the vibrational bands of the energy distribution are due to the tuning mode, while the low-energy part of the distribution are due to the tuning mode, while the low-energy part of the distribution for E <0 is caused by vibronic intensity borrowing.
  • 48
    • 0042492824 scopus 로고    scopus 로고
    • note
    • 5 trajectories. Details of the classical computational methods can be found, e.g., in Refs. 3 and 28.
  • 49
    • 0001677889 scopus 로고    scopus 로고
    • For a general discussion and an overview of existing methods see, for example, Y. Guo, D. L. Thompson, and T. D. Sewell, J. Chem. Phys. 104, 576 (1996).
    • (1996) J. Chem. Phys. , vol.104 , pp. 576
    • Guo, Y.1    Thompson, D.L.2    Sewell, T.D.3
  • 58
    • 0041991961 scopus 로고    scopus 로고
    • note
    • 0/2I=0.026 eV.
  • 59
    • 0041991962 scopus 로고    scopus 로고
    • note
    • Note that the obvious ansatz of a separation of time scales does not help here, since this would correspond to a Born-Oppenheimer-type of approximation, which cannot account for the nonadiabatic dynamics of the system.
  • 61
    • 0042993611 scopus 로고    scopus 로고
    • note
    • Although not a true periodic orbit, some quasiperiodic orbits were found to persist for hundreds of periods.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.