A method for inverting curvilinear transformations of relevance in the quantum mechanical Hamiltonian describing n-body systems

J. P. Leroy; R. Wallace; H. Rabitz

doi:10.1016/0301-0104(92)80046-X

A method for inverting curvilinear transformations of relevance in the quantum mechanical Hamiltonian describing n-body systems

J. P. Leroy, R. Wallace, H. Rabitz

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Abstract

A considerable practical barrier to the construction of the kinetic energy part of the quantum Hamiltonian describing systems executing large amplitude nuclear motion (curvilinear coordinates) involves analytic of coordinate relationships between old and new coordinates. Direct inversion frequently provides extremely cumbersome (useless) expressions. A procedure satisfying the requirement of the metric tensors is proposed which avoids the problems inherent in direct inversion.

Original language	English (US)
Pages (from-to)	89-99
Number of pages	11
Journal	Chemical Physics
Volume	165
Issue number	1
DOIs	https://doi.org/10.1016/0301-0104(92)80046-X
State	Published - Sep 1 1992

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0301-0104(92)80046-X

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title = "A method for inverting curvilinear transformations of relevance in the quantum mechanical Hamiltonian describing n-body systems",

abstract = "A considerable practical barrier to the construction of the kinetic energy part of the quantum Hamiltonian describing systems executing large amplitude nuclear motion (curvilinear coordinates) involves analytic of coordinate relationships between old and new coordinates. Direct inversion frequently provides extremely cumbersome (useless) expressions. A procedure satisfying the requirement of the metric tensors is proposed which avoids the problems inherent in direct inversion.",

author = "Leroy, {J. P.} and R. Wallace and H. Rabitz",

note = "Funding Information: HR would like to acknowledge support from the Department of Energy and RW from the National Sciencea nd Engineering ResearchC ouncil of Canada.",

year = "1992",

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AU - Wallace, R.

AU - Rabitz, H.

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PY - 1992/9/1

Y1 - 1992/9/1

N2 - A considerable practical barrier to the construction of the kinetic energy part of the quantum Hamiltonian describing systems executing large amplitude nuclear motion (curvilinear coordinates) involves analytic of coordinate relationships between old and new coordinates. Direct inversion frequently provides extremely cumbersome (useless) expressions. A procedure satisfying the requirement of the metric tensors is proposed which avoids the problems inherent in direct inversion.

AB - A considerable practical barrier to the construction of the kinetic energy part of the quantum Hamiltonian describing systems executing large amplitude nuclear motion (curvilinear coordinates) involves analytic of coordinate relationships between old and new coordinates. Direct inversion frequently provides extremely cumbersome (useless) expressions. A procedure satisfying the requirement of the metric tensors is proposed which avoids the problems inherent in direct inversion.

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A method for inverting curvilinear transformations of relevance in the quantum mechanical Hamiltonian describing n-body systems

Abstract

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