Devasmita Chakraverty
Faculty Experiences of the Impostor Phenomenon in STEM Fields
CBE life sciences education
equationofmotion spinflip coupledcluster method single double substitutions eomsfccsd employed study substituents affect electronic states ordering metaxylylene diradicals electronegativity substituents incorporation heteroatom found negligible effect effect charges energy gaps much pronounced agreement proposal dougherty coworkers j chem soc 118 1452 1996 resonance structure theory molecular orbital analysis employed explain phenomenon changes exocyclic cc bond length substituted metaxylylenes derived equilibrium structures calculated using analytic gradients eomsfccsd method support original resonance theory explanation west et al however similar resonancetheorybased reasoning fails explain quantitative difference positively negatively charged systems well observed strong stabilization openshell singlet state noxidized pyridinium analog metaxylylene