Electronic structure and polarizability of ortho-benzoquinonediimine and its singly and doubly charged anions

Authors
Baranovskii, VI Kuteikina-Teplyakova, AV Panin, AI
Citation
Vi. Baranovskii et al., Electronic structure and polarizability of ortho-benzoquinonediimine and its singly and doubly charged anions, J STRUCT CH, 41(1), 2000, pp. 28-34
Citations number
28
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF STRUCTURAL CHEMISTRY
ISSN journal
00224766 → ACNP
Volume
41
Issue
1
Year of publication
2000
Pages
28 - 34
Database
ISI
SICI code
0022-4766(200001/02)41:1<28:ESAPOO>2.0.ZU;2-#
Abstract
The results of electronic structure calculations for o-benzoquinonediimine and its singly and doubly charged anions are presented. The variation of th e geometrical and valence structures due to electron addition to the molecu le is analyzed, and electron affinity is estimated. Polarizabilities of the neutral molecule and singly charged anion are calculated. The influenced o f the basis on the results of polarizability calculations for molecular ani ons is investigated.