Radiofrequency spectroscopy of DCCD: Deuterium quadrupole coupling in acetylene
β Scribed by Robert L. DeLeon; John S. Muenter
- Book ID
- 107802398
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 426 KB
- Volume
- 126
- Category
- Article
- ISSN
- 0022-2852
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π SIMILAR VOLUMES
K = 1 + 0 transitions in CHsOD for / = 1, 2, 3 and 4 E,-type states were measured using a beam maser spectrometer with 6 kHz linewidth (fwhm). Analysis of J = 1 and / = 2 spectra provided a deuterium quadrupole coupling strength along the O-D bond di?ection of eqzzQ = 303 i 12 kHz.
The B3LYP/6-31G(df,3p) model for the calculation of deuterium nuclear quadrupole coupling constants (nqcc's) is shown to yield results as accurate as calculations previously performed at the MP4 level of theory. For 25 molecules, ranging from HD and DF to pyridine and fluorobenzene, the rms differen