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Manuscript Title: Determination of potential energy surfaces of linear triatomics from
vibration-rotation spectra: an inversion method applied to CO2. | ||

Authors: H. Romanowski, M.A. Ratner, R.B. Gerber | ||

Program title: RKRINV | ||

Catalogue identifier: ABDR_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 51(1988)161 | ||

Programming language: Fortran. | ||

Computer: HARRIS 1000. | ||

Peripherals: disc. | ||

Keywords: Molecular, Potential energy surface, Vibrational, Rotational spectroscopy, Vibrational-rotational Energies, Anharmonicity, Centrifugal distortion, Vibrational coupling, Vibrational-rotational Coupling, Semiclassical Self-consistent-field (scscf) calculations, Perturbation theory, Rkr inversion. | ||

Classification: 16.3. | ||

Nature of problem:The inversion of vibrational-rotational energies to obtain potential energy surface for polyatomic molecule is described. The method described is the first non-fitting one which gives unique potential surface from experimental data. | ||

Solution method:The semiclassical self-consistent-field (SCSCF) method is used to reduce coupled vibrational hamiltonian to a set of effective one-dimensional ones. The RKR inversion method is then employed to obtain turning points of the effective one-dimensional potential curves. The coupling between modes is assumed to be pairwise and is extracted from SCF averages numerically. | ||

Restrictions:The program is written for a linear symmetric three-atomic molecule. (Can be easily extended to any three-atomic molecule.) | ||

Running time:Depends on the number of vibrational levels involved. It varies between 100-150 CPU mins. on a HARRIS 1000 computer (only SCF-RKR part). |

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