Ab initio UHF calculations. Part 7.—Possible evidence for environmental effects on the radicals BH–3, CH3and NH+3
- 1 January 1972
- journal article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 68, 181-189
- https://doi.org/10.1039/f29726800181
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.Keywords
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