Coupled cluster spectroscopic properties and isomerization pathway for the cyanate/fulminate

Youngshang Pak; Woods, R. Claude
March 1997
Journal of Chemical Physics;3/22/1997, Vol. 106 Issue 12, p5123
Academic Journal
Calculates three-dimensional near-equilibrium potential energy surfaces and dipole moment functions for the ground states of NCO[sup -] and CNO[sup -]. Use of the coupled cluster method with single and double substitutions augmented by a perturbative estimate of triple excitations; Corresponding equilibrium bond distances at their linear geometries.


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