-4
-2
0
2
4
-4.0
-2.0
0.0
2.0
4.0
Scalar field (a.u.)
x (bohr)
(a)
-E eff
-E add
K
-∇
2 ρ
-4
-2
0
2
4
-1.0
0.0
1.0
2.0
3.0
4.0
Scalar field (a.u.)
x (bohr)
(b)
C
C
C
H
-E eff
-E add
K
-∇
2 ρ
Fig. 6.6 Additive, Effective,
Hamiltonian kinetic energy
densities, together with the
laplacian of the density along
the C–C (a), and C–H
(b) internuclear lines for the
C 2 H 4 molecule computed at
the HF//TZV(3d,p)++ level
Fig. 6.7 −1.5 and −0.5 a.u.
isosurfaces of E
add (red) and
r
2 q (greenish) in ethylene
6 Emergent Scalar and Vector Fields in Quantum Chemical Topology
145
-2
0
2
4
-4.0
-2.0
0.0
2.0
4.0
Scalar field (a.u.)
x (bohr)
(a)
-E eff
-E add
K
-∇
2 ρ
-4
-2
0
2
4
-1.0
0.0
1.0
2.0
3.0
4.0
Scalar field (a.u.)
x (bohr)
(b)
C
C
C
H
-E eff
-E add
K
-∇
2 ρ
Fig. 6.6 Additive, Effective,
Hamiltonian kinetic energy
densities, together with the
laplacian of the density along
the C–C (a), and C–H
(b) internuclear lines for the
C 2 H 4 molecule computed at
the HF//TZV(3d,p)++ level
Fig. 6.7 −1.5 and −0.5 a.u.
isosurfaces of E
add (red) and
r
2 q (greenish) in ethylene
6 Emergent Scalar and Vector Fields in Quantum Chemical Topology
145