Ab initio, spatially projected generalized valence bond [GVB(SP)] calculations are reported for the ground and (pi-electron) excited states of allyl radical. We find that the wavefunctions of the ground and first excited state correspond closely to the classical valence bond description of ...
ChemInform Abstract: SPATIALLY PROJECTED GENERALIZED VALENCE BOND DESCRIPTION OF THE PI-STATES OF ALLYL RADICALdoi:10.1002/chin.197527105GEORGE LEVINWILLIAM A. III GODDARDChemischer Informationsdienst
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ChemInform Abstract: SPATIALLY PROJECTED GENERALIZED VALENCE BOND DESCRIPTION OF THE PI-STATES OF ALLYL RADICALdoi:10.1002/chin.197527105structure (organic substances)intermediates (and their reactions)hydrocarbons (acyclic compounds)GEORGE LEVINWILLIAM A. III GODDARD...
Bond, Nicholas A.Univ WashingtonCurchitser, Enrique N.Rutgers State UnivHedstrom, KateArctic Reg Supercomp CtrCheng, WeiUniv WashingtonWang, MuyinUniv WashingtonCokelet, Edward D.NOAA PMELStabeno, Phyllis J.NOAA PMELAydin, KerimNOAA PMELDeep-Sea Research...
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We construct a family of simple fermionic projected entangled pair states (fPEPS) on the square lattice with bond dimension D = 3 which are exactly hole-doped resonating valence bond (RVB) wave functions with short-range singlet bonds. Under doping the insulating RVB spin liquid evolves ...