Publication | Closed Access
Ab initio UHF calculations. Part 7.—Possible evidence for environmental effects on the radicals BH–3, CH<sub>3</sub>and NH+3
20
Citations
0
References
1972
Year
EngineeringBiochemistryPhysicsNatural SciencesRadical (Chemistry)Environmental EffectsAtomic PhysicsPhysical ChemistryComputational ChemistryChemistryQuantum ChemistryRadicals Bh–3Dominating InfluenceSpectra-structure CorrelationAb-initio MethodPhysical Properties
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.