Dependence of the total -electron energy on large number of non-bonding molecular orbitals
Gutman Ivan, Stevanović Dragan P., Radenković Slavko and 2 more
Journal of the Serbian Chemical Society · 2004
doi:10.2298/jsc0410777g (opens in a new tab)
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Abstract
Using a recently developed method for computing the effect of non-bonding molecular orbitals (NBMOs) on the total ¶-electron energy (E), it was found that the dependence of E on the number n0 of NBMOs is almost perfectly linear. We now show that this regularity remains valid for very large values of n0, in particular, to hold up to n0 = 20.
Abstract licence: CC BY
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