Estimating local bonding/antibonding character of canonical molecular orbitals from their energy derivatives. The case of coordinating lone pair orbitals

According to Koopmans theorem, the derivative of the energy of a canonical molecular orbital (MO) with respect to nuclear coordinates quantifies its bonding/antibonding character. This quantity allows predictions of bond length variation on ionisation in a panel of 19 diatomic species. In polyatomic...

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Veröffentlicht in:	International journal of quantum chemistry 2016-09, Vol.116 (17), p.1285-1295
Hauptverfasser:	Chaquin, Patrick, Canac, Yves, Lepetit, Christine, Zargarian, Davit, Chauvin, Remi
Format:	Artikel
Sprache:	eng
Schlagworte:	acetonitrile bonding criterion Chemical Sciences Chemistry diatomic molecules donor-acceptor interaction molecular orbitals or physical chemistry Physical chemistry Quantum physics Theoretical and
Online-Zugang:	Volltext
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