Parameters for Promolecular Calculations
See Table 18.2.
References
1. Pauling L (1947) General chemistry. Dover Publications Inc, New York
2. Burdett JK (1997) Chemical bonds-a dialog. Wiley, Chichester, England
3. Frenking G, Shaik S (eds) (2007) Special issue: 90 years of chemical bonding. J Comput
Chem 28:1–466
4. Frenking G, Krapp A (2007) Unicorns in the world of chemical bonding models. J Comput
Chem 28:15–24
5. Shaik S, Rzepa HS, Hoffmann R (2013) One molecule, two atoms, three views, four bonds?
Angew Chem Int Ed 52:3020–3033
6. Frenking G, Hermann M (2013) Angew Chem Int Ed 52:5922–5925
7. Coulson CA (1953) The spirit of applied mathematics. Clarendon Press, pp 20–21
8. Jacobsen H (2010) Kinetic energy density and covalent bonding—a complementary analysis
at the border of bond and no bond. Dalton Trans 39:5426–5428
9. Parr RG, Ayers PW, Nalewajski RF (2005) What is an atom in a molecule? J Phys Chem A
109:3957–3959
Table 18.2 Parameterized exponents (η i ) and coefficients (c i ) of sphericalize averaged atomic
densities, in atomic units
Atom
c 1
η 1
c 2
η 2
c 3
η 3
H
0.2815
0.5288
–
–
–
–
He
2.437
0.3379
–
–
–
–
Li
11.84
0.1912
0.06332
0.9992
–
–
Be
31.34
0.1390
0.3694
0.6945
–
–
B
67.82
0.1059
0.8527
0.5300
–
–
C
120.2
0.0884
1.172
0.5480
–
–
N
190.9
0.0767
2.247
0.4532
–
–
O
289.5
0.0669
2.879
0.3974
–
–
F
406.3
0.0608
3.049
0.3994
–
–
Ne
561.3
0.0549
6.984
0.3447
–
–
Na
760.8
0.0496
22.42
0.2511
0.06358
1.0236
Mg
1016
0.0449
37.17
0.2150
0.3331
0.7753
Al
1319
0.0411
57.95
0.1874
0.8878
0.5962
Si
1658
0.0382
87.16
0.1654
0.7888
0.6995
P
2042
0.0358
115.7
0.1509
1.465
0.5851
S
2501
0.0335
158.0
0.1369
2.170
0.5149
Cl
3024
0.0315
205.5
0.1259
3.369
0.4974
Ar
3625
0.0296
260.0
0.1168
5.211
0.4412
18 A Complete NCI Perspective: From New Bonds to Reactivity
523
See Table 18.2.
References
1. Pauling L (1947) General chemistry. Dover Publications Inc, New York
2. Burdett JK (1997) Chemical bonds-a dialog. Wiley, Chichester, England
3. Frenking G, Shaik S (eds) (2007) Special issue: 90 years of chemical bonding. J Comput
Chem 28:1–466
4. Frenking G, Krapp A (2007) Unicorns in the world of chemical bonding models. J Comput
Chem 28:15–24
5. Shaik S, Rzepa HS, Hoffmann R (2013) One molecule, two atoms, three views, four bonds?
Angew Chem Int Ed 52:3020–3033
6. Frenking G, Hermann M (2013) Angew Chem Int Ed 52:5922–5925
7. Coulson CA (1953) The spirit of applied mathematics. Clarendon Press, pp 20–21
8. Jacobsen H (2010) Kinetic energy density and covalent bonding—a complementary analysis
at the border of bond and no bond. Dalton Trans 39:5426–5428
9. Parr RG, Ayers PW, Nalewajski RF (2005) What is an atom in a molecule? J Phys Chem A
109:3957–3959
Table 18.2 Parameterized exponents (η i ) and coefficients (c i ) of sphericalize averaged atomic
densities, in atomic units
Atom
c 1
η 1
c 2
η 2
c 3
η 3
H
0.2815
0.5288
–
–
–
–
He
2.437
0.3379
–
–
–
–
Li
11.84
0.1912
0.06332
0.9992
–
–
Be
31.34
0.1390
0.3694
0.6945
–
–
B
67.82
0.1059
0.8527
0.5300
–
–
C
120.2
0.0884
1.172
0.5480
–
–
N
190.9
0.0767
2.247
0.4532
–
–
O
289.5
0.0669
2.879
0.3974
–
–
F
406.3
0.0608
3.049
0.3994
–
–
Ne
561.3
0.0549
6.984
0.3447
–
–
Na
760.8
0.0496
22.42
0.2511
0.06358
1.0236
Mg
1016
0.0449
37.17
0.2150
0.3331
0.7753
Al
1319
0.0411
57.95
0.1874
0.8878
0.5962
Si
1658
0.0382
87.16
0.1654
0.7888
0.6995
P
2042
0.0358
115.7
0.1509
1.465
0.5851
S
2501
0.0335
158.0
0.1369
2.170
0.5149
Cl
3024
0.0315
205.5
0.1259
3.369
0.4974
Ar
3625
0.0296
260.0
0.1168
5.211
0.4412
18 A Complete NCI Perspective: From New Bonds to Reactivity
523