Ab initio prediction of the infrared-absorption spectrum of the C2Cl radical.
The three lowest (1(2)A', 2(2)A', and 1(2)A") potential-energy surfaces of the C2Cl radical, correlating at linear geometries with 2Sigma+ and 2Pi states, have been studied ab initio using a large basis set and multireference configuration-interaction techniques. The electronic ground state is confirmed to be bent with a very low barrier to linearity, due to the strong nonadiabatic electronic interactions taking place in this system. The rovibronic energy levels of the 12C12C35Cl isotopomer and the absolute absorption intensities at a temperature of 5 K have been calculated, to an upper limit of 2000 cm(-1), using diabatic potential-energy and dipole moment surfaces and a recently developed variational method. The resulting vibronic states arise from a strong mixture of all the three electronic components and their assignments are intrinsically ambiguous.
Tarroni
Riccardo
R
Dipartimento di Chimica Fisica ed Inorganica, Università di Bologna, Viale Risorgimento 4, 40136 Bologna, Italy. tarroni@ms.fci.unibo.it
Carter
Stuart
S