ASYTOP - A program for detailed analysis of gas phase magnetic resonance spectra of asymmetric top molecules

Published: 1 January 1984| Version 1 | DOI: 10.17632/bwp4bzsnrj.1
Contributor:
Trevor J. Sears

Description

Title of program: ASYTOP Catalogue Id: ACDD_v1_0 Nature of problem The rovibrational energy levels of an asymmetric top free radical are the eigenvalues of the effective molecular Hamiltonian operator for the electronic state in question. The matrix of the model Hamiltonian is constructed in a fully coupled, parity conserving basis and brought to diagonal form. The relevant eigenvalues and vectors are selected, and transition frequencies and electric dipole intensities calculated as a function of an applied magnetic field. Versions of this program held in the CPC repository in Mendeley Data ACDD_v1_0; ASYTOP; 10.1016/0010-4655(84)90164-4 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

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