Show simple item record

dc.creatorLeiding, Jeffen_US
dc.creatorWoon, David E.en_US
dc.creatorDunning, Thom H., Jr.en_US
dc.date.accessioned2011-07-12T17:36:51Z
dc.date.available2011-07-12T17:36:51Z
dc.date.issued2011en_US
dc.identifier2011-WG-07en_US
dc.identifier.urihttp://hdl.handle.net/1811/49578
dc.descriptionAuthor Institution: Department of Chemistry, University of Illinois at Urbana-Champaign, Box 86-6, CLSL, 600 South Mathews, Urbana IL, 61801en_US
dc.description.abstractGround electronic state rotational lines of AlCl and AlF have been observed in the circumstellar envelope of IRC +10216, and electronic transitions of AlF have been observed in sunspot umbra. We have performed high-level {\em ab initio} MRCI+Q and RCCSD(T) calculations with large correlation consistent basis sets up to augmented sextuple zeta quality including core-valence correlation effects on the ground state (X$^1{\Sigma}^+$) and two lowest excited states (a$^3{\Pi}$, A$^1{\Pi}$) of AlF and AlCl. Theoretical spectroscopic constants as well as vibrational and rotational spectra will be presented and compared with experiment. We will also discuss the nature of the bonding in these states. The excited states are formed via recoupled pair bonds, in which the Al 3s$^2$ pair of electrons is decoupled to allow one of its electrons to recouple with a halogen to form a bond.en_US
dc.language.isoenen_US
dc.publisherOhio State Universityen_US
dc.titleTHEORETICAL STUDIES OF ELECTRONIC SPECTRA AND BONDING OF AlCl/AlF(X$^1{\Sigma}^+$, a$^3{\Pi}$, A$^1{\Pi}$) WITH EXCITED STATES EXHIBITING RECOUPLED PAIR BONDINGen_US
dc.typeArticleen_US
dc.typeImageen_US
dc.typePresentationen_US


Files in this item

Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail

Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.

This item appears in the following Collection(s)

Show simple item record