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Figure 1

From: Anisotropic Charge Distribution and Anisotropic van der Waals Radius Leading to Intriguing Anisotropic Noncovalent Interactions

Figure 1

ESP maps and σ-bonding valence MO.

(a). Ground/first excited states of A2 (A: N, O, F, P, S, Cl) at the MP2/aVTZ level of theory (density isovalue: 0.001 au.). H2, B2, C2, CO (isoelectronic to N2) are added for comparison. Superscript “t” means triplet state. The Be2 and tF2 are not drawn because of dissociation at the CCSD(T)/aVTZ level. The bond-length (d in Å), quadrupole moment (Qzz in debye · Å) and dipole moment (μ in debye) are given at the optimized CCSD(T)/aVTZ geometry. (b). σ-bonding orbitals of the ground-state structures.

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