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 SM ISO690:2012OGURTSOV, Ivan, MYRZAK, Viorica A.. On the Jahn-Teller Origin of the Phosphorus Molecule P4 Activation by One- and Two-Electron Reduction. Amsterdam: 2003, pp. 401-412. ISSN 00653276. ISBN 0120348446, 978-012034844-2DOI: 10.1016/S0065-3276(03)44026-4 |
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 Advances in Quantum Chemistry 2003 | ||||||
| 44 / 2003 / ISBN 0120348446, 978-012034844-2 | ||||||
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| DOI:https://doi.org/10.1016/S0065-3276(03)44026-4 | ||||||
| Pag. 401-412 | ||||||
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The quantum chemical calculations of the tetra-phosphorus P4q were carried out with values of charge q=0, -1, -2. It is shown that the electronic system of the P4 molecule has equal P-P bond orders. The neutral phosphorus molecule is stable under the reduction of the symmetry from Td to C2v or C3v. Unlike the neutral molecule, the electronic states of the reduced forms of the P4 molecule (2T1 (P4-), 1T1 (P42-) or 3T1 (P42-)) are degenerated in the Td geometry. Due to the orbital degeneracy of the electronic states, the reduced forms of the phosphorus molecules P4- and P42- are unstable with the lowering of the symmetry from Td to C2v or C3v with unsymmetrical changes of the bond order values. On the other hand, the Jahn-Teller effect destabilizes the tetrahedral geometry of the nuclear system, resulting in the bond order's changes too. Thus the phosphorous molecule in the reduced forms is activated due to degeneracy of the electronic orbitals and to vibronic instability. The energy of such a type of activation of the free phosphorous molecule is estimated as 60-120 kcal/mol. |
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| Cuvinte-cheie complex, Arsenic Disulfide, phosphorus |
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| Magnetic Properties of a Low Symmetry d5 Complex: An Adiabatic Pseudo-Jahn-Teller Problem | 413-428 | |
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