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An Ab Initio calculation of the spin dipole‐dipole parameters for methylene
Author(s) -
Langhoff Stephen R.,
Davidson Ernest R.
Publication year - 1973
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560070413
Subject(s) - dipole , wave function , ab initio , atomic physics , spin (aerodynamics) , chemistry , function (biology) , ab initio quantum chemistry methods , electron , physics , molecular physics , quantum mechanics , molecule , thermodynamics , evolutionary biology , biology
The electron spin dipole‐dipole interaction in CH 2 has been calculated as a function of bond angle with configuration‐interaction wave functions built from contracted gaussianlobe basis functions. The values D = 0.781 cm −1 and E = 0.050 cm −1 were obtained for the spin dipole‐dipole contribution to these parameters for the best CI wave function at the equilibrium geometry. The angular dependence of D shows that the assumption of perfect orbital following is not valid. Based on previous estimates of the spin‐orbit contribution to D , the total D is estimated to be 0.9 ± 0.1 cm −1 which is higher than the current experimental value 0.76 ± 0.02 cm −1 .