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- W2023174868 abstract "Experimental values of diagonal elements of the quadrupole coupling tensors for both nitrogen nuclei in cyanamide and its N-mono- and di-deuteriated isotopomers, derived from analysis of the hyperfine structure of microwave spectral lines, are reported for the lowest four vibrational states of the amino wagging mode. Substantial variations in χaa for the amino nitrogen are found, showing an erratic variation with v, each isotopomer showing different behavior. This peculiar variation in χaa is satisfactorily accounted for by ab initio molecular orbital calculations if the field gradient is computed as a function of the distortional parameter τ describing the amino wag and the values are then averaged over the large-amplitude vibration using the square of the numerically computed vibrational wavefunction as a weighting function. The erratic variation of coupling appears to be attributable to the unusual properties of vibrational wavefunctions for large-amplitude vibrations associated with double-minimum wagging motions." @default.
- W2023174868 created "2016-06-24" @default.
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- W2023174868 date "1988-07-01" @default.
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- W2023174868 title "The vibrational dependence of the electric field gradient in cyanamide" @default.
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- W2023174868 doi "https://doi.org/10.1016/0022-2852(88)90294-9" @default.
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