Ab initio investigation of electric and magnetic dipole electronic transitions in the complex of oxygen with benzene; Journal of Molecular Modeling; Vol. 22

Ab initio investigation of electric and magnetic dipole electronic transitions in the complex of oxygen with benzene; Journal of Molecular Modeling; Vol. 22

Détails bibliographiques
Parent link:Journal of Molecular Modeling: Scientific Journal
Vol. 22.— 2016.— [214, 8 p.]
Auteur principal: Valiev R. R. Rashid Rinatovich
Collectivité auteur: Национальный исследовательский Томский политехнический университет Институт физики высоких технологий Кафедра общей химии и химической технологии
Autres auteurs: Minaev B. F. Boris Filippovich
Résumé:Title screen
The electric dipole transitions between pure spin and mixed spin electronic states are calculated at the XMC-QDPT2 and MCSCF levels of theory, respectively, for different intermolecular distances of the C6H6 and O2 collisional complex. The magnetic dipole transition moment between the mixed-spin ground (“triplet”) and the first excited (“singlet”) states is calculated by quadratic response at MCSCF level of theory. The obtained results confirm the theory of intensity borrowing and increasing the intensity of electronic transitions in the C6H6?+?O2 collision. The calculation of magnetically induced current density is performed for benzene molecule being in contact with O2 at the distances from 3.5 to 4.5 Е. The calculation shows that the aromaticity of benzene is rising due to the conjugation of p-MOs of both molecules. The C6H6?+?O2 complex becomes nonaromatic at the short distances (r?<?3.5 Е). The computation of static polarizability in the excited electronic states of the C6H6?+?O2 collisional complex at various distances supports the theory of red solvatochromic shift of the a???X band.
Режим доступа: по договору с организацией-держателем ресурса
Langue:anglais
Publié: 2016
Sujets:
электронный ресурс
труды учёных ТПУ
коллизионные процессы
дипольные переходы
Accès en ligne:http://dx.doi.org/10.1007/s00894-016-3080-3
Format: Électronique Chapitre de livre
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=650081

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