Ab initio UHF calculations. Part 4.—The radical ion NH+3
- 1 January 1970
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Transactions of the Faraday Society
- Vol. 66, 1825-1829
- https://doi.org/10.1039/tf9706601825
Abstract
The hyperfine coupling constants for NH+ 3 are calculated to be aN= 10.57, aH=–22.65 G using the ab initio UHF method after spin annihilation of the quartet spin state and optimization of the NH bond length and hydrogen atom orbital exponent. It is calculated that the effect of the out-of-plane zero-point energy vibration modifies the hyperfine coupling constants to aN= 16.92, aH=–20.02 G.Keywords
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