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
Citations
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Study of the I·CO2 van der Waals complex by threshold photodetachment spectroscopy of I–CO2
TL;DR: In this article, high-resolution threshold photodetachment (ZEKE) spectroscopy reveals progressions in the lowfrequency C-I van der Waals stretch in each electronic state, providing a detailed spectroscopic probe of the interaction between a halogen atom and a closed-shell molecule.
Journal ArticleDOI
A local coherent-state approximation to system-bath quantum dynamics.
TL;DR: Comparison of the results with those of exact, multiconfiguration time-dependent Hartree calculations in systems with up to 80 bath oscillators shows that the proposed quantum method can be very accurate and might be of help in studying realistic problems with very large baths.
Journal ArticleDOI
Discrete variable representation in electronic structure theory: Quadrature grids for least-squares tensor hypercontraction
TL;DR: This work investigates the application of molecular quadratures obtained from either standard Becke-type grids or discrete variable representation (DVR) techniques to the recently developed least-squares tensor hypercontraction representation of the electron repulsion integral (ERI) tensor.
Book ChapterDOI
Chapter 9 An Active Database Approach to Complete Rotational–Vibrational Spectra of Small Molecules
TL;DR: In this paper, the authors present an active database approach for the computation of complete rotational-vibrational spectra of small molecules with the required accuracy, which requires building two databases linked together through a unique assignment scheme, one containing energy levels and the other related transitions.
Journal ArticleDOI
Constant-step Lagrange meshes for central potentials
TL;DR: In this article, the existence conditions of Lagrange meshes are studied in relation with sine and cosine bases on a finite interval, and the Lagrange-mesh calculations nearly reach the same accuracy as a variational calculation involving the same basis in spite of the approximation on the potential matrix elements.
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