Derivation of the electronic nonadiabatic coupling field in molecular systems

An algebraic-vectorial approach

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7 Citations (Scopus)

Abstract

Ab initio results were analyzed to show that nonadiabatic coupling terms (NACT) were formed at the ci-points of the system. It was proved that the spatial distribution of the NACTs in a given region was created solely at the ci points in that region and the rest was a matter of vector-algebra. The numerical treatment was carried out with respect to the three lower states of H3. The vector-algebra results were found to be in agreement with the ab initio results.

Original languageEnglish
Pages (from-to)8420-8424
Number of pages5
JournalThe Journal of Chemical Physics
Volume120
Issue number18
DOIs
Publication statusPublished - May 8 2004

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Algebra
algebra
derivation
electronics
Spatial distribution
spatial distribution

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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title = "Derivation of the electronic nonadiabatic coupling field in molecular systems: An algebraic-vectorial approach",
abstract = "Ab initio results were analyzed to show that nonadiabatic coupling terms (NACT) were formed at the ci-points of the system. It was proved that the spatial distribution of the NACTs in a given region was created solely at the ci points in that region and the rest was a matter of vector-algebra. The numerical treatment was carried out with respect to the three lower states of H3. The vector-algebra results were found to be in agreement with the ab initio results.",
author = "T. V{\'e}rtesi and A. Vib{\'o}k and G. Hal{\'a}sz and M. Baer",
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AU - Vértesi, T.

AU - Vibók, A.

AU - Halász, G.

AU - Baer, M.

PY - 2004/5/8

Y1 - 2004/5/8

N2 - Ab initio results were analyzed to show that nonadiabatic coupling terms (NACT) were formed at the ci-points of the system. It was proved that the spatial distribution of the NACTs in a given region was created solely at the ci points in that region and the rest was a matter of vector-algebra. The numerical treatment was carried out with respect to the three lower states of H3. The vector-algebra results were found to be in agreement with the ab initio results.

AB - Ab initio results were analyzed to show that nonadiabatic coupling terms (NACT) were formed at the ci-points of the system. It was proved that the spatial distribution of the NACTs in a given region was created solely at the ci points in that region and the rest was a matter of vector-algebra. The numerical treatment was carried out with respect to the three lower states of H3. The vector-algebra results were found to be in agreement with the ab initio results.

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