Quantification of Kinetic Energy Pressure

The virtual pressure imposing upon the orbitals to achieve mutual orthogonality is generally called kinetic energy pressure.1 The qualitative aspect of kinetic energy pressure has been studied extensively by Weinhold[2-5] but its quantification has not yet been achieved. Our effort in this research will concentrate on this issue. In recent work by the present authors,6 diagonalization of deformation density matrix provided deformation natural orbitals (DNO), θ Δ , as eigenvectors and displaced charge, nΔ