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MS‐ X α calculation of the barrier to internal rotation in ethylene
Author(s) -
Weber J.,
Connolly J. W. D.
Publication year - 2009
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.560090819
Subject(s) - excited state , internal rotation , singlet state , ab initio , scattering , ab initio quantum chemistry methods , ethylene , rotation (mathematics) , spheres , molecular physics , atomic physics , tin , ground state , chemistry , computational chemistry , physics , quantum mechanics , molecule , geometry , mechanical engineering , biochemistry , mathematics , organic chemistry , astronomy , engineering , catalysis
Calculations for ethylene using the multiple‐scattering X α method in the muffin‐tin approximation are reported. Comparison of the calculated twisting potentials of both the singlet ground state and the first excited triplet with experimental values show about the same agreement as ab initio calculations including configuration interaction. In addition, the use of overlapping spheres is shown not to improve the X α results.