Ab initio UHF calculations. Part 2.—The NH2radical
- 1 January 1970
- journal article
- Published by Royal Society of Chemistry (RSC) in Transactions of the Faraday Society
- Vol. 66, 1537-1539
- https://doi.org/10.1039/tf9706601537
Abstract
Calculations, for NH2 using a minimal basis set of SCF atomic orbital, expressed as a linear combination of gaussian orbitals, are optimized by determining the theoretical bond angle (105°) and hydrogen atom orbitals exponent (1.35). After this partial optimization the calculated hyperfine coupling constants are : aH=–22.33; aN= 8.46 G, in excellent agreement with experiment.Keywords
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