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THE QUANTUM COMPUTATIONAL STUDY OF GEOMETRIC CONFIGURATIONS OF HCCCN CO2 COMPLEX

Abstract

Recently observed rotational spectrum of HCCCN...CO2 proved it to be a T-shaped complex with C2v symmetry. This geometry is unambiguously determined by a unique spectral pattern with all odd Ka branches vanished. The complex bond length, 3.0137(3) Å, is determined from fitted rotational constants and nuclear quadrupole coupling constants: A0 = 11273(18) MHz, B0 = 764.088(21) MHz, C0 = 716.254(21) MHz, Xaa = -4.12753(38) MHz and Xbb – Xcc = 0.103(15) MHz. However, both theoretical and experimental studies of its analog, HCN...CO2, demostrated an alternative linear orientation of complex units, which implies that a linear alignment of HCCCN and CO2 might also be an option. In present work, ab initio and density functional theory (DFT) calculuations were performed to map the global and/or local minima of its potential energy surfaces (PESs). Both linear and T-shaped sturctures were stable configurations. In addition, some local minima with bent structures are identified. The rotational constants, centrifugal distortion constants, and hyperfine constants are calculated based on the optimized structures. The results will be used to direct us in the experimental search geometric conformers.

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