Anabinitiostudy of the energies and structures of ketene, oxirene, and ethynol

摘要

The structures and relative energies of the lowest closed shell states of ketene, oxirene, and ethynol were studied withabinitiowavefunctions at several levels of theory. Geometries were optimized at the onehyphen;configuration selfhyphen;consistent field (SCF) level of treatment using a double zeta (DZ) basis of 34 contracted Gaussian functions. The optimum structures were then refined with a basis including polarization functions (DZ+P). Correlation effects were included using the method of selfhyphen;consistent electron pairs (SCEP) which variationally treats singly and doubly substituted configurations and an important subset of the quadruple substitutions. The results show that oxirene is about 80 kcal less stable than ketene, while ethynol is only 35 kcal above ketene.