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Manuscript Title: A Fortran program for the calculation of hyperfine structure in the rotational transition of a doublet sigma diatomic molecule. II. Magnetic and electric quadrupole interaction from both nuclei.
Authors: K.P.R. Nair
Program title: DBLSIG2
Catalogue identifier: AAFY_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 41(1986)59
Programming language: Fortran.
Computer: CYBER 175.
Operating system: NOS/BE 1.5.
RAM: 130K words
Word size: 60
Keywords: Molecular physics, Spectroscopy, Doublet sigma molecule, Microwave spectra, Hyperfine structure.
Classification: 16.2.

Nature of problem:
Calculation of hyperfine structure (magnetic and electric quadrupole) in the rotational spectrum of open shell doublet sigma ground state diatomic molecules arising from nuclear spin-rotation interaction of both the nuclei by the method of diagonalization of energy Hamiltonian.

Solution method:
The program builds up the energy matrices in terms of F which is the total quantum number of the angular momentum F=N+S+I1+I2. N,S are the rotation and electron spin angular momenta and I1 and I2 are the nuclear spin angular momenta of the two nuclei. The whole matrix is then diagonalized separately for both the rotational levels involved and the microwave transitions are printed out from the difference of the energy eigenvalues of the rotational levels.

The program takes into account the Delta N=0 matrix elements only. Delta N=+2 (in the nuclear quadrupole coupling interaction) contributions are omitted as their effect on the energy eigenvalues is very much less than the accuracy of microwave experiments.