Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Panel I: Molecular contraction at R = 1.4 a0, i.e., difference maps of integrated densities (ρ) and kinetic (T), potential (V) and total energies (E) between H2 with ζopt = 1.1695 and ζ = 1.0. Total energy changes (/Eh): ΔT = 0.3007, ΔV = −0.3342, and ΔE = −0.0336. Panel II: Difference between molecular and atomic contractions at R = 1.4 a0 (as defined by Equation (21)). Total energy differences (/Eh): ΔΔT = −0.0670, ΔΔV = 0.0048, and ΔΔE = −0.0623.
