โ Scribed by K.P. Lawley
No coin nor oath required. For personal study only.
The general utility of a discretized variable basis for the internal rotor eigenvalue problem, especially when coupled with an algebraic determinantal approach, is demonstrated. The computational routines are simple recursive ones and the incorporation of symmetry constraints is straightforward. The method is first applied to a model problem with C 2ยฃ symmetry and the results compared with the conventional functional basis approach. Generation of the different symmetry species in C 6ยฃ is illustrated by the internal rotation in toluene. After introducing splined potentials, which allow selected parts of the potential to be modified, the infrared spectrum of the torsional mode of propanal is discussed.
๐ SIMILAR VOLUMES
A new iterative method based on a Newton correction vector for extension of the Krylov subspace, its diagonal, and band versions are proposed for calculation of selected lowest eigenvalues and corresponding eigenvectors of the generalized symmetric eigenvalue problem. Additionally, diagonal and band
A frequency condensation method is presented for solving the eigenvalue problem of a large matrix system. The eigenproblem is reduced to a smaller problem by condensing the stiness and mass matrices. As distinct from the Guyan method, the frequency condensation method is based on approximation prese
Elementary Jacobi Rotations are used as the basic tools to obtain eigenvalues and eigenvectors of arbitrary real symmetric matrices. The proposed algorithm has a complete concurrent structure, that is: every eigenvalueeigenvector pair can be obtained in any order and in an independent way from the r