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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Time-dependent generalized pseudospectral method for accurate treatment of multiphoton processes of diatomic molecules in intense laser fields
TL;DR: A numerical method based on the generalized pseudospectral discretization in prolate spheroidal coordinates and split-operator time propagation that proves very accurate while using only moderate computer resources is presented.
Journal ArticleDOI
Exploring the applicability of classical mechanics in H2 scattering and reaction at metal surfaces
TL;DR: In this paper, the ability of classical mechanics to provide acceptable dissociation probabilities and reflectivities for the reaction of H2 at a single surface site is examined, and the initial vibrational state dependence of the dissociation probability at high incident energies is well-reproduced, allowing an explanation of the results using classical trajectories.
Journal ArticleDOI
Finite basis representations with nondirect product basis functions having structure similar to that of spherical harmonics.
TL;DR: It is shown here how the optimal-generalized FBR method can be simplified in the case of nondirect product bases of structures and how setting up the Hamiltonian matrix requires significantly less computer time when using one of the proposed nonsymmetric FBRs.
Journal ArticleDOI
Accurate quantum calculation of the bound and resonant rovibrational states of Li-(H2).
Yingsheng Xiao,Bill Poirier +1 more
TL;DR: This application is very challenging, owing to the long-range nature of the interaction and to narrow level spacings near dissociation, but only modest basis sizes are required by combining the present method with a G4 symmetry-adapted phase-space-optimized representation.
Journal ArticleDOI
Infrared signatures of the NCCO radical
Peter R. Schreiner,Hans Peter Reisenauer,Edit Mátyus,Attila G. Császár,Ali Siddiqi,Andrew C. Simmonett,Wesley D. Allen +6 more
TL;DR: The authors' experimental and theoretical results for NCCO overturn the vibrational assignments in a NIST-JANAF compilation and those from a recent two-dimensional cross-spectral correlation analysis, revealing a clear breakdown of the simple normal-mode picture of molecular vibrations at low energies.
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