Y. Pak et Rc. Woods, COUPLED-CLUSTER CALCULATIONS OF THE POTENTIAL-ENERGY SURFACES AND SPECTROSCOPIC CONSTANTS OF SIF2, PF2-, AND CLO2+(, SO2, PO2), The Journal of chemical physics, 104(14), 1996, pp. 5547-5554
Three dimensional near-equilibrium potential energy surfaces fro the 3
2-electron C-2 nu triatomics Sif(2), PF2+, PO2-, and ClO2+ have been c
alculated using the coupled cluster method with single and double subs
titutions augmented by perturbative treatment of triple excitations [C
CSD(T)] with a basis set of 169 contracted Gaussian-type orbitals (cGT
Os). A complete set of rotation-vibrational spectroscopic constants fo
r each species has been calculated using second-order perturbation the
ory formulas. The CCSD(T) equilibrium geometries of PF2+, PO2-, and Cl
O2+ are r(2) = 1.505 Angstrom, theta(3) = 102.6 degrees, r(3) = 1.506
Angstrom, theta(e) = 118.9 degrees, and r(e) = 1.425 Angstrom, theta(e
) = 120.8 degrees, respectively. The calculated fundamental frequencie
s (nu(a), nu(2), nu(3)) are 1017.8, 411.3, 1058.4 cm(-1) (PF2-), 1059.
7, 460.5, 1212.7 cm(-1) (PO2-), and 1005.1, 496.1, 1271.7 cm(-1) (ClO2
+). Dipole moments of these species have been calculated at each of th
e CCSD(T) equilibrium geometries to predict microwave intensities. (C)
1996 American Institute of Physics.