Studies on Charge‐Transfer Theory Mulliken Population and Measure of Charge Transfer

Abstract

The gross occupations of molecular orbitals in charge‐transfer complexes are defined in terms of a multiconfigurational scheme over nonorthogonal orbitals. Their physical significance is illustrated by reference to Mulliken's gross atomic populations, of which they are the molecular analogs: under well specified approximations the corresponding net atomic charges provide a uniquely defined set of point charges representing a molecule in an electric field. Alternatives and limitations to the use of gross occupations as measures of charge transfer (and to methods for obtaining them) are illustrated by ab initio computations of Li+‐H2O, HCN‐CO, formamide‐glyoxal, TCNE‐Benzene: in particular, geometrical criteria for partitioning the total charge density are briefly presented.

Novel Janus MoSiGeN4 nanosheet: adsorption behaviour and sensing performance for NO and NO2 gas molecules

“…It can be seen that the change of charge distribution mainly occurs between the gas molecules and the MoSiGeN 4 monolayer. Subsequently, to quantitatively characterize the charge transfer, the Milliken populations were analyzed, 50 and presented in Fig. 4 .…”