The use of rotationally and orbitally adiabatic basis functions to calculate rotational excitation cross sections for atom-molecule collisions

Nancy Ann Mullaney; Donald G. Truhlar

doi:10.1016/0301-0104(79)85079-X

The use of rotationally and orbitally adiabatic basis functions to calculate rotational excitation cross sections for atom-molecule collisions

Nancy Ann Mullaney, Donald G. Truhlar

Chemistry (Twin Cities)

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26 Scopus citations

Abstract

Four schemes for constructing rotational-orbital basis sets for rotational close coupling calculations for atom-molecule. collisions are considered and are applied to calculate 0 → 1, 0 → 2, and 0 → 3 rotational excitation cross sections for He+ HF at energies 0.05 and 0.017 eV. Adiabatic basis sets are shown to converge faster than conventional basis sets in all cases; in some cases the difference is very dramatic. Further, l-dominant bases are shown to be useful for the 0 → 2 and 0 → 3 cross sections.

Original language	English (US)
Pages (from-to)	91-104
Number of pages	14
Journal	Chemical Physics
Volume	39
Issue number	1
DOIs	https://doi.org/10.1016/0301-0104(79)85079-X
State	Published - May 15 1979

Bibliographical note

Funding Information:
This work wass upportedin part by the National ScienceF oundation underg rantn umberC HE77-27415,b y a grantf rom the GraduateS chool of the Universityo f Minnesota,a nd by a computert ime subsidy from the Universityo f MinnesotaC omputerC enter. We areg ratefult o the authorso f refs. [SJ and [21] for communicatingth eir resultsp rior to publication.

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title = "The use of rotationally and orbitally adiabatic basis functions to calculate rotational excitation cross sections for atom-molecule collisions",

abstract = "Four schemes for constructing rotational-orbital basis sets for rotational close coupling calculations for atom-molecule. collisions are considered and are applied to calculate 0 → 1, 0 → 2, and 0 → 3 rotational excitation cross sections for He+ HF at energies 0.05 and 0.017 eV. Adiabatic basis sets are shown to converge faster than conventional basis sets in all cases; in some cases the difference is very dramatic. Further, l-dominant bases are shown to be useful for the 0 → 2 and 0 → 3 cross sections.",

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N2 - Four schemes for constructing rotational-orbital basis sets for rotational close coupling calculations for atom-molecule. collisions are considered and are applied to calculate 0 → 1, 0 → 2, and 0 → 3 rotational excitation cross sections for He+ HF at energies 0.05 and 0.017 eV. Adiabatic basis sets are shown to converge faster than conventional basis sets in all cases; in some cases the difference is very dramatic. Further, l-dominant bases are shown to be useful for the 0 → 2 and 0 → 3 cross sections.

AB - Four schemes for constructing rotational-orbital basis sets for rotational close coupling calculations for atom-molecule. collisions are considered and are applied to calculate 0 → 1, 0 → 2, and 0 → 3 rotational excitation cross sections for He+ HF at energies 0.05 and 0.017 eV. Adiabatic basis sets are shown to converge faster than conventional basis sets in all cases; in some cases the difference is very dramatic. Further, l-dominant bases are shown to be useful for the 0 → 2 and 0 → 3 cross sections.

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The use of rotationally and orbitally adiabatic basis functions to calculate rotational excitation cross sections for atom-molecule collisions

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