Table 10.2
Analysis of the electron density topology of various single-cation LTA forms [63]
Cation BCP
k 1 [e
Á a.u.
−5
]
k 2 [e
Á a.u.
−5
]
k 3 [e
Á a.
−5
]
q
BCP ðrÞ [e
Á a.
−3
]
r
2
qðrÞ [e
Á a.
−5
] V[q(r)]
[a.u.] H
e [q(r)] [a.u.] G[q(r)]
[a.u.]
Li
Si–O
−0.292
−0.288
1.652
0.142
1.072
−0.369
−0.050
0.319
Al–O
−0.180
−0.177
1.171
0.092
0.813
−0.193
0.005
0.198
Li
I
–O
−0.036
−0.035
0.241
0.022
0.170
−0.026
0.008
0.034
Li
II
–O −0.039
−0.038
0.263
0.024
0.186
−0.029
0.009
0.038
Na
Si–O
−0.334
−0.331
1.712
0.154
1.046
−0.406
−0.072
0.334
Al–O
−0.177
−0.176
1.167
0.092
0.814
−0.192
0.006
0.198
Na
I
–O −0.021
−0.021
0.146
0.017
0.104
−0.019
0.004
0.023
Na
II
–O −0.025
−0.024
0.166
0.019
0.118
−0.022
0.004
0.026
K
S i
–O
−0.294
−0.291
1.677
0.144
1.092
−0.375
−0.051
0.324
Al–O
−0.176
−0.174
1.154
0.092
0.803
−0.190
0.005
0.195
K
I
–O
−0.011
−0.010
0.073
0.011
0.053
−0.010
0.002
0.012
K
II
–O
−0.003
−0.003
0.027
0.004
0.020
−0.003
0.001
0.004
Rb
Si–O
−0.295
−0.292
1.680
0.144
1.093
−0.375
0.051
0.324
Al–O
−0.177
−0.175
1.159
0.092
0.806
−0.191
0.005
0.196
Rb
I
–O −0.006
−0.005
0.046
0.007
0.035
−0.006
0.001
0.007
Rb
II
–O −0.009
−0.009
0.065
0.011
0.047
−0.009
0.001
0.010
Cs
Si–O
−0.336
−0.333
1.722
0.155
1.053
−0.410
−0.073
0.337
Al–O
−0.175
−0.173
1.153
0.091
0.805
−0.190
0.005
0.195
Cs
I
–O
−0.006
−0.006
0.043
0.008
0.031
−0.006
0.001
0.007
Cs
II
–O −0.012
−0.009
0.066
0.012
0.047
−0.010
0.001
0.011
k—Hessian eigenvalues,
q
BCP ðrÞ—electron density,
r
2
qðrÞ—Laplacian of electron density, V[q(r)]—potential
energy density, G[q(r)]—kinetic
energy
density, H
e [q(r)]—total electronic energy density
322
M. Król et al.