Ab initio UHF calculations. Part 7.—Possible evidence for environmental effects on the radicals BH –3, CH3 and NH +3

Abstract

The radicals BH^–₃, CH₃ and NH⁺₃ are compared using ab initio UHF calculations after annihilation of the contaminating quartet spin state. Although there is a consistency in the trends predicted for the properties, these are not in accord with those determined experimentally. Although the out-of-plane zero-point energy vibration has a dominating influence, it is concluded that the environment must determine the physical properties of BH^–₃.