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The molecular energy levels of the azines. Ab initio calculations and the correlation with photoelectron spectroscopy

✍ Scribed by M.H. Palmer; A.J. Gaskell; R.H. Findlay


Book ID
104238633
Publisher
Elsevier Science
Year
1973
Tongue
French
Weight
196 KB
Volume
14
Category
Article
ISSN
0040-4039

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A common approximation used in ab initio molecular orbital calculations assumes that the changes in energy due to use of a larger basis set (as in the inclusion of polarization orbitals) and to allowance for electron correlation are additives. Thus, small basis sets may be used for correlated ab ini