Abstract The electron projection function P ( x , z ) = ∫ ρ( x , y , z ) dy is used to evaluate charge transfer and covalency in two series of molecules, LiX and CH 3 X (X = Li,...
A “projection function,” P(x,z) , is defined as the partial integral of the molecular electron density, ρ( x,y,z ), over the region -∞ < y < +∞. The projection provides a ...
Three basis sets (minimal s–p, extended s–p, and minimal s–p with d functions on second row atoms) are used to calculate geometries and binding energies of 24 molecules containi...
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