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Details for article 124 of 143 found articles
| Title: |
the Mq-scf quantum approach of the p-azoxyanisole (PPa) molecule i. quantum energetic molecular characteristics |
| Author: |
V.C. Scridonesi |
| Appeared in: |
Analele Universitatii Bucuresti. Chimie |
| Paging: | Volume XIV (2005) nr. I-II pages 407-415 |
| Year: |
2005 |
| Contents: |
For the first time in the literature of the liquid crystals (LC) a molecule LC type (pazoxyanisole(PPA)) is approached by means of the nonrelativistic molecular quantummechanics. The structural complexity of the quantum molecular system (33 nuclei, 196electrons) imposes a MO-SCF-LCAO/CNDO quantum approach, having at its basis the Hartree-Fock-Roothaan equations with LCAO expansion of the molecular orbitals (MO) and with PPPparameters of the approximation used. The quantum computations have been performed in theCNDO-2 approximation, using a computing program of MO-SCF type. For the PAA moleculethe following quantum energetic characteristics have been obtained: the orbital energies, the totalelectronic energy, the total molecular energy, the bonding energy, the ionization potential, thereduction potential (or the affinity of electrons) and the width of the forbidden interorbital zone.The quantum results related in this paper are interpreted and discussed for the PAA molecule ofthe nematic LC class. |
| Publisher: |
Ars Docendi Publishing House (provided by DOAJ) |
| Source file: |
Elektronische Wetenschappelijke Tijdschriften |
Details for article 124 of 143 found articles
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