Symmetry Adaptation of the Rotation-Vibration Theory for Linear Molecules
AbstractA numerical application of linear-molecule symmetry properties, described by the D point group, is formulated in terms of lower-order symmetry groups D with finite n. Character tables and irreducible representation transformation matrices are presented for D groups with arbitrary n-values. These groups can subsequently be used in the construction of symmetry-adapted ro-vibrational basis functions for solving the Schrödinger equations of linear molecules. Their implementation into the symmetrisation procedure based on a set of “reduced” vibrational eigenvalue problems with simplified Hamiltonians is used as a practical example. It is shown how the solutions of these eigenvalue problems can also be extended to include the classification of basis-set functions using ℓ, the eigenvalue (in units of ℏ) of the vibrational angular momentum operator . This facilitates the symmetry adaptation of the basis set functions in terms of the irreducible representations of D . C H is used as an example of a linear molecule of D point group symmetry to illustrate the symmetrisation procedure of the variational nuclear motion program Theoretical ROVibrational Energies (TROVE). View Full-Text
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Chubb, K.L.; Jensen, P.; Yurchenko, S.N. Symmetry Adaptation of the Rotation-Vibration Theory for Linear Molecules. Symmetry 2018, 10, 137.
Chubb KL, Jensen P, Yurchenko SN. Symmetry Adaptation of the Rotation-Vibration Theory for Linear Molecules. Symmetry. 2018; 10(5):137.Chicago/Turabian Style
Chubb, Katy L.; Jensen, Per; Yurchenko, Sergei N. 2018. "Symmetry Adaptation of the Rotation-Vibration Theory for Linear Molecules." Symmetry 10, no. 5: 137.
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