Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO

Kirtman, Bernard; Reis, Heribert; Nauts, André; Lauvergnat, David; Luis, Josep M

doi:10.1063/1.4942172

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Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO

Author(s): David Lauvergnat , Josep M. Luis , Bernard Kirtman , Heribert Reis , André Nauts

Publication date Created: February 28 2016

Publication date (Print): February 28 2016

Journal: The Journal of Chemical Physics

Publisher: AIP Publishing

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Most cited references 62

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Reaction path Hamiltonian for polyatomic molecules

William H Miller, Nicholas Handy, John E. Adams (1980)

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Simplification of the molecular vibration-rotation hamiltonian

James Watson (1968)

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Some Studies Concerning Rotating Axes and Polyatomic Molecules

Carl Eckart (1935)

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Title: The Journal of Chemical Physics

Abbreviated Title: The Journal of Chemical Physics

Publisher: AIP Publishing

ISSN (Print): 0021-9606

ISSN (Electronic): 1089-7690

Publication date Created: February 28 2016

Publication date (Print): February 28 2016

Volume: 144

Issue: 8

Page: 084116

Article

DOI: 10.1063/1.4942172

SO-VID: b61fcf54-501e-455b-b529-7af006e09afd

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Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO

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Most cited references 62

Reaction path Hamiltonian for polyatomic molecules

Simplification of the molecular vibration-rotation hamiltonian

Some Studies Concerning Rotating Axes and Polyatomic Molecules

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