Hello~
I got Lowdin charge distribution from Quantum espresso calculation.
But I have a difficulty in converting from Lowdin charge to partial charge...
The formula is " (partial charge) = (Lowdin charge) minus (anticipated number of electrons) " .
Concrete target atoms are follow as:
1. Ti atom ( electron configuration: 1s2 2s2 2p6 3s2 3p6 4s2 3d2.)
spin up d-orbital = 1.1498
spin down d-orbital = 1.1498
2. O atom ( electron configuration : 2s² 2p⁴. )
spin up p-orbital = 2.4689
spin down p-orbital = 2.4689
If I adopt the above formula to target atoms,
Ti d-orbital : ( 1.1498 ) * 2 - 2(total number of electron in 3d-orbital) = + 0.2996
O p-orbtal: ( 2.4689 ) * 2 - 4(total number of electron in 2p-orbital) = + 0.9378
Is it correct??
If so, Does O atom have positive partial charge??
I'm confused with this.....Please help me....