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Volumn 100, Issue 19, 1996, Pages 7896-7902

A wavepacket-path integral method for curve-crossing dynamics

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Indexed keywords


EID: 33749095677     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9531826     Document Type: Article
Times cited : (20)

References (62)
  • 5
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    • Charge Transfer Processes in Condensed Media
    • Springer-Verlag: Berlin
    • Ulstrup, J. Charge Transfer Processes in Condensed Media; Lecture Notes in Chemistry 10; Springer-Verlag: Berlin, 1979.
    • (1979) Lecture Notes in Chemistry , vol.10
    • Ulstrup, J.1
  • 14
    • 51149203082 scopus 로고
    • J. Chem. Phys. 1973, 58, 2412.
    • (1973) J. Chem. Phys. , vol.58 , pp. 2412
  • 41
    • 0345765816 scopus 로고
    • Chem. Phys. 1994, 183, 351.
    • (1994) Chem. Phys. , vol.183 , pp. 351
  • 42
    • 33749116835 scopus 로고    scopus 로고
    • note
    • The method developed in this work can be applied to a number of curve-crossing processes, ranging from intersystem crossing to electron transfer. We shall therefore use the terms "nonadiabatic" and "nonradiative" (somewhat loosely) interchangeably to refer to any process governed by a Hamiltonian of the form indicated in eq 1.
  • 45
    • 33749082232 scopus 로고    scopus 로고
    • note
    • Because the time-dependent SE is linear, no loss of generality is entailed by this "specialization". If the initial state has nuclear wavepacket components on both surfaces, then we can do the temporal propagation for each component separately and coherently add the results of the two calculations.
  • 46
    • 0009268852 scopus 로고
    • An important special case of this situation is when both potential energy surfaces separate into a sum of one-dimensional contributions (in the same coordinate system). Then provided that g factorizes in the same coordinate system and that the initial wavepacket state also factorizes in these coordinates, all the evolved nuclear wavepackets remain factorized for all times and can be calculated by independent one-dimensional propagations. This simplifies the computation immensely. This feature has been nicely exploited by: Ilk, G.; Makri, N. J. Chem. Phys. 1994, 101, 6708. However, in the general case, these conditions are not satisfied and a different approach appears to be required.
    • (1994) J. Chem. Phys. , vol.101 , pp. 6708
    • Ilk, G.1    Makri, N.2
  • 47
    • 33749092109 scopus 로고    scopus 로고
    • These possibilities were pointed out by an anonymous referee
    • These possibilities were pointed out by an anonymous referee.
  • 59
    • 33749100595 scopus 로고    scopus 로고
    • note
    • The integrated probability densities for electronic states 1 and 2 obtained by the GWD-PI method are each high by about 0.005 (roughly 1%). This method does not conserve probability automatically, so the deviation of the total probability to be in both electronic states from unity is a meaningful indicator of the accuracy of the approximation.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.