Anharmonic rovibrational calculations of singlet cyclic C-4 using a new ab initio potential and a quartic force field

作者：Wang Xiaohong^*; Huang Xinchuan; Bowman Joel M; Lee Timothy J

来源：Journal of Chemical Physics, 2013, 139(22): 224302.

DOI：10.1063/1.4837177

We report a CCSD(T)/cc-pCV5Z quartic force field (QFF) and a semi-global CCSD(T)-F12b/aug-cc-pVTZ potential energy surface (PES) for singlet, cyclic C-4. Vibrational fundamentals, combinations, and overtones are obtained using vibrational second-order perturbation theory (VPT2) and the vibrational configuration-interaction (VCI) approach. Agreement is within 10 cm(-1) between the VCI calculated fundamentals on the QFF and PES using the MULTIMODE (MM) program, and VPT2 and VCI results agree for the fundamentals. The agreement between VPT2-QFF and MM-QFF results is also good for the C-4 combinations and overtones. The J = 1 and J = 2 rovibrational energies are reported from both VCI (MM) on the PES and VPT2 on the QFF calculations. The spectroscopic constants of C-12(4) and two C-2 nu-symmetry, single C-13-substituted isotopologues are presented, which may help identification of cyclic C-4 in future experimental analyses or astronomical observations.

• 出版日期2013-12-14