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Zeile 10: | Zeile 10: | ||
Isotropic polarizability for W= 0.000000 259.59 Bohr**3. | Isotropic polarizability for W= 0.000000 259.59 Bohr**3. | ||
Exact polarizability: | Exact polarizability: 250.746 -1.674 312.556 0.000 0.000 100.679 | ||
=> | => | ||
alpha = | alpha = 250.746 -1.674 0.000 | ||
-1. | -1.674 386.926 0.000 | ||
0.000 0.000 | 0.000 0.000 100.679 | ||
====Anion==== | ====Anion==== | ||
Dipole moment (field-independent basis, Debye): | Dipole moment (field-independent basis, Debye): | ||
X= 0.0000 Y= 0.0000 Z= | X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 | ||
Isotropic polarizability for W= 0.000000 259. | Isotropic polarizability for W= 0.000000 259.59 Bohr**3. | ||
Exact polarizability: 281. | Exact polarizability: 281.087 -1.254 386.926 0.000 0.000 110.771 | ||
=== Mulliken === | === Mulliken === |
Aktuelle Version vom 21. Mai 2010, 18:41 Uhr
All calculations on the B3LYP/6-311+G** level. Diffuse functions are important for the anions.
Partial atomic charges
Dipole Moment and polarizability
Neutral
Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Isotropic polarizability for W= 0.000000 259.59 Bohr**3. Exact polarizability: 250.746 -1.674 312.556 0.000 0.000 100.679
=>
alpha = 250.746 -1.674 0.000 -1.674 386.926 0.000 0.000 0.000 100.679
Anion
Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Isotropic polarizability for W= 0.000000 259.59 Bohr**3. Exact polarizability: 281.087 -1.254 386.926 0.000 0.000 110.771