A Theoretical Study of the Vibrational Dependence of the Nuclear Quadrupole Coupling Constants of some Diatomic Molecules
Keyword(s):
Abstract The nuclear quadrupole coupling constant was calculated as a function of inter nuclear distance for nine quadrupolar nuclei in eight diatomic molecules by the STO 321G method. From the value of the field-gradient and its first and second derivatives the vibrational dependence of the coupling constants were calculated and shown to com pare satisfactorily with experiment. The behaviour of the field-gradient as a function of inter nuclear distance can in most cases be rationalized in terms of the field-gradient that will arise for the infinitely separated atoms.
Weak Complexes of Dinitrogen: An Approach to the 14N-Nuclear Quadrupole Coupling Constant of Free N2
1992 ◽
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pp. 367-370
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1996 ◽
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1992 ◽
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pp. 5335-5340
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2000 ◽
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1982 ◽
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pp. 148-150
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1988 ◽
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pp. 444-455
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1978 ◽
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pp. 1169-1172
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