Kinetic energy operators in linearized internal coordinates.

Kinetic energy operators in linearized internal coordinates. Research Abstract Details 

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Kinetic energy operators in linearized internal coordinates. Abstract Text:

Janne Pesonen,

It is customary to describe molecular vibrations using as exact kinetic energy operators and as accurate potentials as possible. It has become a standard approach to express Hamiltonians in curvilinear internal displacement coordinates, because they offer a simple and physical picture of vibrational motions, including large amplitude changes in the shape. In the older normal mode model of molecular vibrations, the nuclei are thought to vibrate infinitesimally about the reference configuration, and the shape of the molecule is described using linearized approximations of the true geometrically defined internal displacement coordinates. It is natural to ask how the two approaches are related. In this work, I present a general yet practical way to obtain curvilinear displacement coordinates as closed function of their linearized counterparts, and vice versa. In contrast to the conventional power series approach, the body-frame dependency is explicitly taken into account, and the relations are valid for any value of the coordinates. The present approach also allows one to obtain easily exact kinetic energy operators in linearized shape coordinates.

Kinetic energy operators in linearized internal coordinates. Publishing Authors By Initials

J Pesonen,

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Kinetic energy operators in linearized internal coordinates. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The Journal of chemical physics

VOLUME: 128

Page Numbers: 044319

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ISSN: 0021-9606

DAY: 28

MONTH: Jan

YEAR: 2008

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LANGUAGE: eng

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Grant and Affiliation Information for Kinetic energy operators in linearized internal coordinates.

AFFILIATION: Laboratory of Physical Chemistry, University of Helsinki, P.O. Box 55 (A.I. Virtasen aukio 1), Helsinki FIN-00014, Finland.

Country: United States

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MEDLINETA: J Chem Phys

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