Normal coordinate analysis for SC CL2 in the ground and excited electronic states

ABSTRACT

V irrational normal coordinate analysis has been made for the SCCl2 molecule in both the ground and excited electronic states with C2vand Cs molecular symmetries, respectively. Results indicate that both C=S and C-C1 bonds are weakened in the excited electronic states. The C=S force constant amounted to 465 and 335 Nm[-1] in the ground and excited electronic states, respectively. The corresponding C-C1 force constants were 293 and 135 Nm[-1]. The calculated bond orders amounted to 0.95 and 0.764 for the C=S bond and 0.722 and 0.461 for the C-C1 bond in the ground and excited electronic states of SCCl2, respectively