The variation-perturbation method, employing an explicitly correlated basis set in the form of Gaussian functions with exponential correlation factors, has been used to calculate the paramagnelic component of the nuclear magnetic shielding and the electronic contribution to the spin-rotation constan
The high resolution rotational spectrum of methyl chloride. The spin—rotation and nuclear magnetic shielding tensors
✍ Scribed by A. Dubrulle; D. Boucher; J. Burie; J. Demaison
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 363 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
high resolution study of the rotational spectrum of CH3 35Cl in the vlbrstional ground state has been performed using a molecular beam spectrometer. By fitting the measured transitions to an appropriate molecular hamiltonian the vaIues of the following molecular parameters have been obtained: B = 13 292.8763 MHz;DJ = 18.089 kHz;DJK = 198.76 kHz;ff~~ = 9 HZ; eqQ = -74.750 MHz; Cl = -2.7 kHz and Cn = -7 kHz. These data are used to determine the pamagnetic COXtribution to the chlorine nuclear magnetic shielding tensor. The diamagnetic contribution is also calculated using a semiempirical method. Comparisons of the average shieldings are made for related molecules.
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