A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate

Matzkies, Frank; Manthe, Uwe
February 1997
Journal of Chemical Physics;2/15/1997, Vol. 106 Issue 7, p2646
Academic Journal
Focuses on a method employing the multi-configurational time-dependent (MCTDH) Hartree approach for the direct calculation of the thermal rate constant. Calculation of the eigenvalues of the thermal flux operator employing an iterative diagonalization scheme suitable for the MCTDH approach; Calculation of the rate constant and total thermal rate constant.


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