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Potential energy curves for diatomic molecules calculated with numerical basis functions

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Potential energy curves for diatomic molecules calculated with numerical basis functions. / Rantala, Tapio T.; Wästberg, Bo; Rosén, Arne.

julkaisussa: Chemical Physics, Vuosikerta 109, Nro 2-3, 15.11.1986, s. 261-268.

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Harvard

Rantala, TT, Wästberg, B & Rosén, A 1986, 'Potential energy curves for diatomic molecules calculated with numerical basis functions', Chemical Physics, Vuosikerta. 109, Nro 2-3, Sivut 261-268. https://doi.org/10.1016/0301-0104(86)87056-2

APA

Vancouver

Author

Rantala, Tapio T. ; Wästberg, Bo ; Rosén, Arne. / Potential energy curves for diatomic molecules calculated with numerical basis functions. Julkaisussa: Chemical Physics. 1986 ; Vuosikerta 109, Nro 2-3. Sivut 261-268.

Bibtex - Lataa

@article{f936ebb839fb470d96fe00e4f9feb8b6,
title = "Potential energy curves for diatomic molecules calculated with numerical basis functions",
abstract = "A computational scheme for molecules is presented for the evaluation of total enregy properties such as potential energy curves and vibrational frequencies. The calculations are performed within the local density approximation utilizing the LCAO MO scheme with numerical basis functions, and multipole expansion of the molecular charge density is used to obtain the molecular potential. The total energy expression is written in terms of matrix elements already used for solving one-electron equations, and hence any evaluation of explicit integrals over charge density is avoided. The accuracy of the method and the effect of basis set incompleteness are studied for the CO and N2 molecules and compared with fully numerical (basis-free) results.",
author = "Rantala, {Tapio T.} and Bo W{\"a}stberg and Arne Ros{\'e}n",
year = "1986",
month = "11",
day = "15",
doi = "10.1016/0301-0104(86)87056-2",
language = "English",
volume = "109",
pages = "261--268",
journal = "Chemical Physics",
issn = "0301-0104",
publisher = "Elsevier",
number = "2-3",

}

RIS (suitable for import to EndNote) - Lataa

TY - JOUR

T1 - Potential energy curves for diatomic molecules calculated with numerical basis functions

AU - Rantala, Tapio T.

AU - Wästberg, Bo

AU - Rosén, Arne

PY - 1986/11/15

Y1 - 1986/11/15

N2 - A computational scheme for molecules is presented for the evaluation of total enregy properties such as potential energy curves and vibrational frequencies. The calculations are performed within the local density approximation utilizing the LCAO MO scheme with numerical basis functions, and multipole expansion of the molecular charge density is used to obtain the molecular potential. The total energy expression is written in terms of matrix elements already used for solving one-electron equations, and hence any evaluation of explicit integrals over charge density is avoided. The accuracy of the method and the effect of basis set incompleteness are studied for the CO and N2 molecules and compared with fully numerical (basis-free) results.

AB - A computational scheme for molecules is presented for the evaluation of total enregy properties such as potential energy curves and vibrational frequencies. The calculations are performed within the local density approximation utilizing the LCAO MO scheme with numerical basis functions, and multipole expansion of the molecular charge density is used to obtain the molecular potential. The total energy expression is written in terms of matrix elements already used for solving one-electron equations, and hence any evaluation of explicit integrals over charge density is avoided. The accuracy of the method and the effect of basis set incompleteness are studied for the CO and N2 molecules and compared with fully numerical (basis-free) results.

U2 - 10.1016/0301-0104(86)87056-2

DO - 10.1016/0301-0104(86)87056-2

M3 - Article

VL - 109

SP - 261

EP - 268

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

IS - 2-3

ER -