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Manuscript Title: A program to generate the symmetry-adapted rotational eigenfunctions
and energy levels for asymmetric top molecules. | ||

Authors: A. Jain, D.G. Thompson | ||

Program title: ASYMTOP | ||

Catalogue identifier: ACFD_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 30(1983)301 | ||

Programming language: Fortran. | ||

Computer: VAX 11/780. | ||

Operating system: VMS. | ||

RAM: 3K words | ||

Word size: 32 | ||

Keywords: Structure, Symmetry operation, Rotational eigenfunction, Energy levels, Asymmetric top, Irreducible Representation, Moment of inertia, Point group, Eulerian angles, Space-fixed axes, Molecule-fixed axes, Angular momentum. | ||

Classification: 16.1. | ||

Revision history: | ||

Type | Tit
le | Reference |

correction | 000A CORRECTION 18/10/84 | See below |

Nature of problem:Symmetry-adapted rotational eigenfunctions and energy levels are generated using symmetry properties of an asymmetric top molecule for any given value of the angular momentum quantum number J. | ||

Solution method:The rotational eigenfunctions of an asymmetric top are expanded in terms of symmetry-adapted symmetric top functions. The total Hamiltonian matrix of the rotational motion of the molecule is split into four submatrices according to the point group properties of the asymmetric top. The resulting secular equations corresponding to each irreducible representation (IR) of the point group are solved as usual to give eigenvalues and eigenvectors. These eigenvalues (energy levels) and eigenvectors (expansion coefficients) are then classified according to their IR and the submatrix. | ||

Restrictions:The program can take J up to 7, but for J>7, the program can easily be modified. | ||

Running time:About 2s for J=4(IJ=1) on VAX11/780 system. | ||

CORRECTION SUMMARY | ||

Manuscript Title: A program to generate the symmetry-adapted rotational eigenfunctions
and energy levels for asymmetric top molecules. (C.P.C. 30(1983)301). | ||

Authors: A. Jain, D.G. Thompson | ||

Program title: 000A CORRECTION 18/10/84 | ||

Catalogue identifier: ACFD_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 34(1985)427 | ||

Classification: 16.1. |

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