Chemical Physics Letters, Vol.683, 12-17, 2017
Phosgene at the complete basis set limit of CCSDT(Q): Molecular structure and rovibrational analysis
The ground-state ((X-1) over tildeA '') equilibrium geometry of phosgene is examined with coupled-cluster theory, using derivatives extrapolated to the complete basis set (CBS) limit of CCSDT(Q). The C-O and C-Cl bond lengths are predicted to be 1.1768 angstrom and 1.7374 angstrom, respectively; the Cl-C-Cl bond angle is 124.03 degrees and the O-C-Cl bond angle is 111.93 degrees. Anharmonic frequencies are determined with VPT2, using CCSD(T)/cc-pCVQZ cubic and quartic force-fields and a CCSDT(Q)/CBS quadratic force field: nu(1) = 183.9; nu(2) = 570.5; nu(3) = 301.2; nu(4) = 576.3; nu(5) = 849.4; and nu(6) = 438.9 cm(-1). (C) 2017 Elsevier B.V. All rights reserved.