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Revisiting the generator coordinate approximation for calculating the ro‐vibrational energies of H \documentclass{article}\pagestyle{empty}\begin{document}$_{3}^{+}$\end{document}
Author(s) -
Liu ChaoPing,
Soares Neto J. J.
Publication year - 2001
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.1151
Subject(s) - generator (circuit theory) , triatomic molecule , representation (politics) , variable (mathematics) , physics , basis (linear algebra) , coordinate system , mathematical physics , statistical physics , mathematical analysis , quantum mechanics , mathematics , geometry , molecule , power (physics) , politics , political science , law
The Generator Coordinate Approximation, a relatively recent approximation formulated to solve systems of three or more bodies, is tested for its accuracy and viability by applying it to calculate the ro‐vibrational energies of the triatomic system H \documentclass{article}\pagestyle{empty}\begin{document}$_{3}^{+}$\end{document} . We employ in this work a recently formulated basis called the Numerically Generated‐Discrete Variable Representation for the wave function and test it against the well‐known Finite Element Method basis. Comparison of the two results and with other results shows a tentative superiority of the Numerically Generated‐Discrete Variable Representation. In addition, many new physical properties of the Generator Coordinate Approximation were discovered. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 2028–2039, 2001