Journal Article A corpuscular picture of electrons in chemical bond.

Ando, Koji

144 ( 12 ) 2016-03-25 , AIP Publishing
We introduce a theory of chemical bond with a corpuscular picture of electrons. It employs a minimal set of localized electron wave packets with "floating and breathing" degrees of freedom and the spin-coupling of non-orthogonal valence-bond theory. Its accuracy for describing potential energy curves of chemical bonds in ground and excited states of spin singlet and triplet is examined.

Number of accesses :  

Other information