Fig. 6.5 xc (top), and
Ehrenfest (bottom) gradient
portraits for the C 2 H 4
molecule in the molecular
plane
Table 6.1 Carbon bonded
radii along the C–H line for
different fields in the C 2 H 4
molecule
Field
C radius
Vector field
C radius
$q
1.291
Àq$V PAEM
1.295
$V mep
1.297
$V xc
1.278
F
H
e
1.326
F e ðrÞ
1.293
All the nuclear CPs except the 3, −3 CPs of the hydrogen atoms
corresponding to $qðrÞ and $V xc ðrÞ coincide with the nuclear
positions. The latter are displaced 0.033 and 0.018 bohr towards
the C nucleus, respectively. F e ðrÞ
H and F e ðrÞ are the Ehrenfest
force derived from the quantum stress tensor and Eq. 6.10,
respectively. All distances in a.u
144
A. Martín Pendás et al.
Ehrenfest (bottom) gradient
portraits for the C 2 H 4
molecule in the molecular
plane
Table 6.1 Carbon bonded
radii along the C–H line for
different fields in the C 2 H 4
molecule
Field
C radius
Vector field
C radius
$q
1.291
Àq$V PAEM
1.295
$V mep
1.297
$V xc
1.278
F
H
e
1.326
F e ðrÞ
1.293
All the nuclear CPs except the 3, −3 CPs of the hydrogen atoms
corresponding to $qðrÞ and $V xc ðrÞ coincide with the nuclear
positions. The latter are displaced 0.033 and 0.018 bohr towards
the C nucleus, respectively. F e ðrÞ
H and F e ðrÞ are the Ehrenfest
force derived from the quantum stress tensor and Eq. 6.10,
respectively. All distances in a.u
144
A. Martín Pendás et al.