Journal of Physical Chemistry, Vol.100, No.14, 5642-5648, 1996
Low-Lying Electronically Excited-States of Ch3Cl - Comparison of Theory and Experiment
Electron energy loss spectroscopy is used to determine the energies of the low-lying singlet and triplet states of methyl chloride. The experimental results are interpreted with the aid of ab initio calculations. The triplet n --> sigma*(C-Cl) state is found to lie about 0.4 eV below the singlet n --> sigma*(C-Cl) state. Both the electron energy loss measurements and the calculations indicate that it is possible to distinguish singlet and triplet states derived from the n --> 4s and n --> 4p excitations.
Keywords:MOLECULAR RYDBERG TRANSITIONS;2ND-ORDER PERTURBATION-THEORY;NEGATIVE-IONS;BASIS-SETS;SPECTROSCOPY;EXCITATION;ORBITALS;ELEMENTS;1ST-ROW;IMPACT