Dependence of the total p-electron energy on a large number of non-bonding molecular orbitals
Using a recently developed method for computing the effect of non-bonding molecular orbitals (NBMOs) on the total p-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...
Main Authors: | , , , , |
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Format: | Article |
Language: | English |
Published: |
Serbian Chemical Society
2004-10-01
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Series: | Journal of the Serbian Chemical Society |
Subjects: | |
Online Access: | http://www.shd.org.yu/HtDocs/SHD/Vol69/No10/V69-No10-06.pdf |