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Ab initio calculations on the multipole moments and dipole polarisabilities of the PO+ molecular ion (X1Σ+)

Martin, P and Feher, M (2001) Ab initio calculations on the multipole moments and dipole polarisabilities of the PO+ molecular ion (X1Σ+). Journal of Molecular Structure THEOCHEM, 540 (1-3). pp. 139-144. ISSN 0166-1280

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Abstract

The potential energy, dipole, quadrupole and octopole moments and dipole polarisabilities have been calculated at CASSCF level for the ground X1Σ+ state of the PO+ molecular ion as a function of internuclear distance. Most of the electrical properties have not previously been calculated and show rapid variations around 5 a.u. due to a perturbation. The calculated vibrational frequency of 1410.4 cm−1 and the integrated IR absorption intensity of 984 cm2 mol−1 should lead towards the first observation of the vibrational spectrum.

Item Type: Article
Uncontrolled Keywords: Ab initio calculation; Molecular ion; Dipole moment; Polarisability
Subjects: Q Science > QD Chemistry
Schools: School of Applied Sciences
Depositing User: Catherine Parker
Date Deposited: 12 Nov 2008 12:38
Last Modified: 12 Nov 2008 12:38
URI: http://eprints.hud.ac.uk/id/eprint/2633

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