RT3: A Windows program for the Renner–Teller analysis of Π 2 states of triatomic molecules

Published: 1 May 2008| Version 1 | DOI: 10.17632/bb5vypmbkw.1
Sheng-Gui He, Dennis J. Clouthier


Abstract In this work we present Windows and Fortran programs which can be used for the Renner-Teller analysis of the vibronic levels of ^2 Π states of linear, triatomic molecules. The programs can do least squares fitting of term values relative to the lowest energy level within a single ^2 Π state, of combination differences between vibronic levels within a single ^2 Π state or of transitions between the levels of two different ^2 Π states. The algorithm allows for the inclusion of Renner-Teller, sp... Title of program: RT3 Catalogue Id: AEAL_v1_0 Nature of problem The vibronic levels of triatomic molecules in 2 π states are complicated by spin-orbit and vibrational-orbital angular momentum coupling (Renner-Teller) effects that make them difficult to assign and analyze. The RT3 program, available in Windows and Fortran versions, can be used to calculate the vibronic energy levels of such systems and fit experimental data to a Hamiltonian that includes Renner-Teller, spin-orbit, vibrational anharmonicity, Fermi resonance and Sears resonance effects. Versions of this program held in the CPC repository in Mendeley Data AEAL_v1_0; RT3; 10.1016/j.cpc.2007.11.017 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics