The electronic structure of oxo-Mn(salen): single-reference and multireference approaches

The Journal of Chemical Physics
John S Sears, C David Sherrill

Abstract

Using single- and multireference approaches we have examined many of the low-lying electronic states of oxo-Mn(salen), several of which have not been explored previously. Large complete-active-space self-consistent-field (CASSCF) computations have been performed in pursuit of an accurate ordering for the lowest several electronic states. Basis set and relativistic effects have also been considered. For the geometry considered, our best results indicate the ground spin state to be a closed-shell singlet, followed by a pair of low-lying triplet states, with additional singlet states and the lowest quintet state lying significantly higher in energy. Hartree-Fock and density functional theory (DFT) results are obtained and are compared to the more robust CASSCF results. The Hartree-Fock results are qualitatively incorrect for the relative energies of the states considered. Popular density functionals such as BP86 and B3LYP are superior to Hartree-Fock for this problem, but they give inconsistent answers regarding the ordering of the lowest singlet and triplet states and they greatly underestimate the singlet-quintet gap. We obtained multiple Hartree-Fock and DFT solutions within a given spin multiplicity, and these solutions have b...Continue Reading

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Citations

Oct 23, 2014·Physical Chemistry Chemical Physics : PCCP·Filipe TeixeiraM Natália D S Cordeiro
Jun 16, 2012·The Journal of Chemical Physics·Sergey I BokarevOliver Kühn
Mar 10, 2016·Journal of Chemical Theory and Computation·Christopher Johannes Stein, Markus Reiher
Mar 26, 2016·The Journal of Physical Chemistry. a·Amendra FernandoChristine M Aikens
Jul 6, 2014·The Journal of Chemical Physics·Sebastian WoutersDimitri Van Neck
Sep 30, 2016·The Journal of Physical Chemistry Letters·Libor VeisJiří Pittner
Jan 7, 2017·Journal of Chemical Theory and Computation·Sandeep SharmaAli Alavi
Nov 26, 2015·Physical Chemistry Chemical Physics : PCCP·Amendra Fernando, Christine M Aikens
Sep 1, 2019·The Journal of Chemical Physics·Andrej AntalíkJiří Pittner
Aug 2, 2013·Chemical Communications : Chem Comm·Thomas BogaertsPascal Van Der Voort
Feb 4, 2021·Inorganic Chemistry·Roger KloditzMichael Patzschke
Jan 9, 2021·The Journal of Chemical Physics·Duy-Khoi Dang, Paul M Zimmerman
Jul 3, 2008·The Journal of Physical Chemistry. a·John S Sears, C David Sherrill
Mar 15, 2008·The Journal of Physical Chemistry. a·John S Sears, C David Sherrill
Aug 30, 2008·The Journal of Physical Chemistry. a·Andrew T B GilbertPeter M W Gill
Oct 21, 2014·The Journal of Physical Chemistry. a·Filipe TeixeiraM Natália D S Cordeiro
Sep 28, 2021·Journal of Chemical Theory and Computation·Pavlo GolubJiri Brabec

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