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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DVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules☆
Jonathan Tennyson,Maxim A. Kostin,Maxim A. Kostin,Paolo Barletta,G. J. Harris,Oleg L. Polyansky,Oleg L. Polyansky,Jayesh Ramanlal,Nikolai F. Zobov,Nikolai F. Zobov +9 more
TL;DR: The DVR3D program suite as discussed by the authors calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules, using a Discrete Variable Representation (DVR) based on Gauss-Jacobi and Gauss−Laguerre quadrature for all 3 internal coordinates and thus yields a fully point-wise representation of the wave functions.
Journal ArticleDOI
Pseudospectral method for solving the time-dependent Schrödinger equation in spherical coordinates
Gregory C. Corey,Didier Lemoine +1 more
TL;DR: In this article, a pseudospectral method for solving the time-dependent Schrodinger equation in spherical coordinates is described, in which the translational kinetic energy operator is evaluated with a Fourier transform.
Journal ArticleDOI
Femtosecond time-resolved ionization spectroscopy of ultrafast internal-conversion dynamics in polyatomic molecules : theory and computational studies
M. Seel,Wolfgang Domcke +1 more
TL;DR: In this paper, a framework for the theoretical description of two-pulse time-resolved ionization spectroscopy of ultrafast excited-state dynamics of polyatomic molecules is developed.
Journal ArticleDOI
Adiabatic separations of stretching and bending vibrations: Application to H2O
TL;DR: In this article, a detailed investigation is made into the use of adiabatic approximations for describing excited stretching and bending vibrations of the water molecule in a fully quantum mechanical triatomic calculation which incorporates anharmonicities to all orders in each of the modes.
DVR3D: a program suite for the calculation of rotation–vibrationspectra of triatomic molecules
TL;DR: The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules, using a Discrete Variable Representation based on Gauss–Jacobi and Gauss-Laguerre quadrature.
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