Use of vibrationally adiabatic basis functions for inelastic atom-molecule scattering

Nancy Mullaney Harvey; Donald G. Truhlar

doi:10.1016/0009-2614(80)85152-9

Use of vibrationally adiabatic basis functions for inelastic atom-molecule scattering

Nancy Mullaney Harvey, Donald G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

Convergence rates are compared for adiabatic basis sets and conventional free-molecule basis sets for the expansion of the scattering wavefunction in the quantal treatment of a collinear model of vibrationally inelastic He-H₂ scattering. Vibrationally adiabatic basis sets lead to faster convergence (and increased accuracy) than basis sets of asymptotic target eigenfunctions

Original language	English (US)
Pages (from-to)	252-256
Number of pages	5
Journal	Chemical Physics Letters
Volume	74
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(80)85152-9
State	Published - 1980

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title = "Use of vibrationally adiabatic basis functions for inelastic atom-molecule scattering",

abstract = "Convergence rates are compared for adiabatic basis sets and conventional free-molecule basis sets for the expansion of the scattering wavefunction in the quantal treatment of a collinear model of vibrationally inelastic He-H2 scattering. Vibrationally adiabatic basis sets lead to faster convergence (and increased accuracy) than basis sets of asymptotic target eigenfunctions",

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year = "1980",

doi = "10.1016/0009-2614(80)85152-9",

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AU - Harvey, Nancy Mullaney

AU - Truhlar, Donald G.

PY - 1980

Y1 - 1980

N2 - Convergence rates are compared for adiabatic basis sets and conventional free-molecule basis sets for the expansion of the scattering wavefunction in the quantal treatment of a collinear model of vibrationally inelastic He-H2 scattering. Vibrationally adiabatic basis sets lead to faster convergence (and increased accuracy) than basis sets of asymptotic target eigenfunctions

AB - Convergence rates are compared for adiabatic basis sets and conventional free-molecule basis sets for the expansion of the scattering wavefunction in the quantal treatment of a collinear model of vibrationally inelastic He-H2 scattering. Vibrationally adiabatic basis sets lead to faster convergence (and increased accuracy) than basis sets of asymptotic target eigenfunctions

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U2 - 10.1016/0009-2614(80)85152-9

DO - 10.1016/0009-2614(80)85152-9

M3 - Article

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VL - 74

SP - 252

EP - 256

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 2

ER -

Use of vibrationally adiabatic basis functions for inelastic atom-molecule scattering

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