Journal ArticleDOI
Calculation of Matrix Elements for One‐Dimensional Quantum‐Mechanical Problems
A. S. Dickinson,P. R. Certain +1 more
TLDR
Matrix elements calculation for one dimensional quantum-mechanical problems using transformation theory using matrix elements was studied in this paper, where transformation theory was used to solve the problem of matrix elements calculation.Abstract:
Matrix elements calculation for one dimensional quantum-mechanical problems using transformation theoryread more
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Dynamics on potential energy surfaces with a conical intersection: Adiabatic, intermediate, and diabatic behavior
Uwe Manthe,Horst Köppel +1 more
TL;DR: In this article, the nuclear dynamics on potential energy surfaces which are strongly vibronically coupled through a conical intersection are investigated by exact integration of the time-dependent Schrodinger equation.
Journal ArticleDOI
A time‐dependent discrete variable representation for (multiconfiguration) Hartree methods
TL;DR: In this article, a time-dependent discrete variable representation for evaluation of potential energy matrix elements in Hartree and multiconfiguration Hartree approaches is presented, which treats separable parts of the potential exactly and not by quadrature.
Journal ArticleDOI
New method for calculating wave packet dynamics: Strongly coupled surfaces and the adiabatic basis
Uwe Manthe,Horst Köppel +1 more
TL;DR: In this article, the nuclear dynamics on potential energy surfaces with a conical intersection were investigated on the basis of exact integration of the time-dependent Schrodinger equation, and a multidimensional adaptation of the finite basis set method utilizing the product structure of the basis.
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Quantum theory of bimolecular chemical reactions
Gunnar Nyman,Hua-Gen Yu +1 more
TL;DR: In this article, a review of quantum dynamic based theoretical methods for studying bimolecular gas phase chemical reactions is presented, focusing on reactions occurring on a single Born-Oppenheimer potential energy surface and mainly to time-independent Hamiltonians.
Journal ArticleDOI
The effect of a model environment on the s2 absorption spectrum of pyrazine : a wave packet study treating all 24 vibrational modes
TL;DR: In this paper, wave packet propagation techniques, using the multiconfiguration time-dependent Hartree approach, are used to study the absorption spectrum of pyrazine to the S2 electronic state.
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