Three-dimensional near-equilibrium potential energy surfaces and dipole moment functions have been calculated for the ground states of NCO- and CNO-, using the coupled cluster method with single and double substitutions augmented by a perturbative estimate of triple excitations [CCSD(T)] with a quadruple zeta basis set consisting of 150 contracted Gaussian type orbitals.
Revised: November 11, 2020 |
Published: March 22, 1997
Citation
Pac Y., R.C. Woods, and K.A. Peterson. 1997.Coupled Cluster Spectroscopies Properties and Isomerization Pathway for the Cyanatet/Fulminate Isomer Pair, NCO-/CNO-.Journal of Chemical Physics 106, no. 12:5123-5132. PNWD-SA-4395. doi:10.1063/1.473557