Calculation of the absolute infrared frequencies and intensities of a diatomic molecule or of local diatomic groups

https://doi.org/10.1016/0097-8485(85)80028-0Get rights and content

Abstract

In this paper we present a computer program (in FORTRAN IV) for calculating the absolute infrared intensities (or frequencies) of a diatomic molecule or of local diatomic groups using a theoretical dipole (and/or potential) function. The formalism is based in the perturbation theory and take into account four cases:(1) the electrical and mechanical harmonicity, (2) the electrical harmonicity and mechanical anharmonicity, (3) the mechanical harmonicity and electrical anharmonicity and (4) the electrical and mechanical anharmonicity.

References (7)

  • H.P. Figeys et al.

    J. Mol. Struct.

    (1979)
  • B.H. Thomas et al.

    J. Mol. Struct.

    (1971)
  • S. Burberry et al.

    J. Chem. Phys.

    (1979)
There are more references available in the full text version of this article.

Cited by (1)

View full text