Computer assistance in the analysis of molecular spectra I. Rotational structure of high resolution singlet-singlet bands
Published: 1 January 1985| Version 1 | DOI: 10.17632/df9v5kbxkz.1
Contributors:
F.W. Birss, D.A. RamsayDescription
Title of program: ASYROT Catalogue Id: ACDS_v1_0 Nature of problem The rotational structures of vibrational and vibronic bands of asymmetric rotor molecules often exhibit in excess of 1000 assigned frequencies. The determination of the parameters of the model Hamiltonian by a least-squares fit of calculated to observed frequencies requires the aid of computer calculations. Versions of this program held in the CPC repository in Mendeley Data ACDS_v1_0; ASYROT; 10.1016/0010-4655(85)90048-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
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Categories
Physical Chemistry, Molecular Physics, Computational Physics