Abstract
A systematic study of electron correlation contributions to the dipole moment of ozone is presented. GVB and MCHF wavefunctions have been designed and calculated which point to the key role played by a charge transfer configuration in providing an accurate description of the charge separation in ozone. It is expected that the approach followed here could also be useful for other molecules.
| Original language | English |
|---|---|
| Pages (from-to) | 255-262 |
| Number of pages | 8 |
| Journal | Theoretica Chimica Acta |
| Volume | 71 |
| Issue number | 4 |
| DOIs | |
| State | Published - May 1987 |
Keywords
- Ab initio computation
- Dipole moment
- Ozone
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