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The Symmetry of Linear Molecules

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10 April 2018

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11 April 2018

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Abstract
A numerical application of linear-molecule symmetry properties, described by the D∞h point group, is formulated in terms of lower-order symmetry groups Dnh with finite n. Character tables and irreducible representation transformation matrices are presented for Dnh groups with arbitrary n-values. These groups are subsequently used in the construction of symmetry-adapted ro-vibrational basis functions for solving the Schrödinger equations of linear molecules as part of the variational nuclear motion program TROVE. The TROVE symmetrisation procedure is based on a set of "reduced" vibrational eigenvalue problems with simplified Hamiltonians. The solutions of these eigenvalue problems have now been extended to include the classification of basis-set functions using , the eigenvalue (in units of ℏ) of the vibrational angular momentum operator L ^ z . This facilitates the symmetry adaptation of the basis set functions in terms of the irreducible representations of Dnh. 12C2H2 is used as an example of a linear molecule of D∞h point group symmetry to illustrate the symmetrisation procedure.
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Subject: Physical Sciences  -   Atomic and Molecular Physics
Copyright: This open access article is published under a Creative Commons CC BY 4.0 license, which permit the free download, distribution, and reuse, provided that the author and preprint are cited in any reuse.
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