Molecular dynamics simulation of vibrational energy relaxation of highly excited molecules in fluids. I. General considerations

Journal of Chemical Physics

Volumn 110, Issue 11, 1999, Pages 5273-5285

  Vikhrenko, V S ^a,b   Heidelbach, C ^a   Schwarzer, D ^a   Nemtsov, V B ^a,b   Schroeder, J ^a  

^a MAX PLANCK INSTITUTE FOR BIOPHYSICAL CHEMISTRY   (Germany)

^b BELARUSIAN STATE TECHNOLOGICAL UNIVERSITY   (Belarus)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001549187     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.478422     Document Type: Article

References (72)

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70. 0〈N(0)N(t)〉dt. This is just Eq. (3.27) with approximation (3.39) for the vibrational heat capacity of the solute taken into account. Of course, at first sight this analogy should not be very close because particle momentum is a vector whereas energy is a scalar quantity. However, the vibrational energy is a sum of energies of vibrational modes, and the external force capacity can be split into a sum of normal mode contributions, too. If all the modes relax independently of each other, the expression for the relaxation time of a particular mode will comprise only the respective normal mode capacity as in the case of relaxation of a particular momentum projection. This peculiarity makes the analogy between the Langevin equations for particle momentum and for vibrational energy very close and explains at an intuitive level of understanding the appearance of the number of vibrational degrees of freedom in the denominator of Eqs. (3.27), (3.29), and (3.38).
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