DOI: 10.1063/1.431956. Application of the finite-difference boundary value method to the calculation of Born–Oppenheimer vibrational eigenenergies for the double-minimum E,F 1Σ+g state of the hydrogen molecule

Application of the finite-difference boundary value method to the calculation of Born–Oppenheimer vibrational eigenenergies for the double-minimum E,F 1Σ+g state of the hydrogen molecule

10.1063/1.431956

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The finite-difference boundary value method is applied to the calculation of Born–Oppenheimer vibrational energies and expectation values of R−2 for an excited state of H2. We estimate the accuracy attainable by this method, point out a systematic error in the previous calculations of Tobin and Hinze, and correct several unjustified statements in the literature. Finally we point out that there is a large uncertainty in the final results due to choice of interpolation scheme.

Bibliography

Truhlar, D. G., & Tarara, W. D. (1976). Application of the finite-difference boundary value method to the calculation of BornâOppenheimer vibrational eigenenergies for the double-minimum E,Fâ1Î£+g state of the hydrogen molecule. The Journal of Chemical Physics, 64(1), 237â241.

Authors 2

Donald G. Truhlar (first)
William Daniel Tarara (additional)

References 28 Referenced 13

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 27, 2003, 5:10 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 9:37 a.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 9:07 p.m.)
Issued	49 years, 8 months ago (Jan. 1, 1976)
Published	49 years, 8 months ago (Jan. 1, 1976)
Published Print	49 years, 8 months ago (Jan. 1, 1976)

Funders 0

None

BibTeX

@article{Truhlar_1976, title={Application of the finite-difference boundary value method to the calculation of Born–Oppenheimer vibrational eigenenergies for the double-minimum E,F 1Σ+g state of the hydrogen molecule}, volume={64}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.431956}, DOI={10.1063/1.431956}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Truhlar, Donald G. and Tarara, William Daniel}, year={1976}, month=jan, pages={237–241} }

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