Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 139, Issue 22, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4837177
Keywords
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Funding
- NASA
- NASA Astrophysics Research and Analysis program [NNX12AF42G]
- NASA/SETI Institute Cooperative Agreement [NNX12AG96A]
- NASA Laboratory Astrophysics Carbon in the Galaxy Consortium [NNH10ZDA001N]
- NASA [10-APRA10-0096]
- NASA [19681, NNX12AG96A] Funding Source: Federal RePORTER
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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. (C) 2013 AIP Publishing LLC.
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