Experimental and quantum-chemical characterization of heavy carbon subchalcogenides: Infrared detection of SeC3Se

Abstract High-resolution infrared studies of laser ablation products from carbon-selenium targets have revealed a new vibrational band at 2057 cm-1  that is identified as the ν 3 vibrational fundamental of the SeC3Se cluster. Because of the rich isotopic composition of selenium and the heavy nuclear masses involved, the vibrational band shows a relatively compact and complex structure despite the simple linear geometric arrangement. Overall, rotational-vibrational lines of six isotopologues could be assigned and fitted permitting the derivation of an accurate selenium-carbon bond length. Spectroscopic analysis has been greatly supported by high-level quantum-chemical calculations of the molecular structure and the harmonic and anharmonic force fields performed at the CCSD(T) level of theory. Scalar-relativistic effects on the molecular structure were also considered but found of little importance.