A large basis set ab initio quantum mechanical calculation reveals that the experimental value of 125.4 Hz for the 13C–H coupling constant in methane contains a zero point vibrational contribution of about 7 Hz.
The Zero Point Vibrational Contribution to the 13C-H Spin-Spin Coupling Constant in Methane. An ab initio Result / Lazzeretti, Paolo; R., Zanasi; W. T., Raynes. - In: JOURNAL OF THE CHEMICAL SOCIETY, CHEMICAL COMMUNICATIONS. - ISSN 0022-4936. - STAMPA. - 1986:(1986), pp. 57-58.
The Zero Point Vibrational Contribution to the 13C-H Spin-Spin Coupling Constant in Methane. An ab initio Result
LAZZERETTI, Paolo;
1986
Abstract
A large basis set ab initio quantum mechanical calculation reveals that the experimental value of 125.4 Hz for the 13C–H coupling constant in methane contains a zero point vibrational contribution of about 7 Hz.Pubblicazioni consigliate
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