Ab initio calculations of nuclear quadrupole resonance frequencies in trichloroacetyl halides: a comparison of DFT and experimental data
Ab initio calculations of ^35 Cl nuclear quadrupole resonance (NQR) frequencies ( ν _Q ) in trichloroacetyl halides (CCl _3 COHal, where Hal = F, Cl, Br or I) are performed. The estimated ν _Q values are compared with experimental values obtained by Gordeev et al [ 1 ]. Calculation of the average of...
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| Format: | Article |
| Language: | English |
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IOP Publishing
2020-01-01
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| Series: | Materials Research Express |
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| Online Access: | https://doi.org/10.1088/2053-1591/ab76b7 |