Excitation energies and photoabsorption oscillator strengths of the Rydberg series in CF3Cl. A linear response and quantum defect study.
Vertical excitation energies of the CF(3)Cl molecule have been obtained from a response function approach with a CC reference function to determine absolute photoabsorption oscillator strengths in the molecular-adapted quantum defect orbital formalism (MQDO). The present work covers more highly excited Rydberg states than have been experimentally reported. Assessing of the reliability of the present calculations is provided through a comparative analysis between the results of the molecule and the Cl atom. This can be used to allow for predictions of the same type of properties in other analogous systems.
Pitarch-Ruiz
J
J
Institut de Ciencia Molecular, Departament de Química Física, Facultat de Ciències Químiques, Campus Burjassot-Paterna, Universitat de València, E-46100 Valencia, Spain.
Sánchez de Merás
A
A
Sánchez-Marín
J
J
Mayor
E
E
Velasco
A M
AM
Martín
I
I