Theoretical Studies of Electronic Spectra and Bonding of AlCl/AlF(X^1{Σ}^+, a^3{Π}, A^1{Π}) with Excited States Exhibiting Recoupled Pair Bonding

Details Theoretical Studies of Electronic Spectra and Bonding of AlCl/AlF(X^1{Σ}^+, a^3{Π}, A^1{Π}) with Excited States Exhibiting Recoupled Pair Bonding Theoretical Studies of Electronic Spectra and Bonding of AlCl/AlF(X^1{Σ}^+, a^3{Π}, A^1{Π}) with Excited States Exhibiting Recoupled Pair Bonding

Jun 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011mss..confewg07l&link_type=abstract

"International Symposium On Molecular Spectroscopy, 66th Meeting, Held 20-24 June, 2011 at Ohio State University. http://molspec

Computer Science

Electronic

Scientific paper

Ground 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 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{Σ}^+) and two lowest excited states (a^3{Π}, A^1{Π}) 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.

Affiliated with

Also associated with

No associations

Rating

Theoretical Studies of Electronic Spectra and Bonding of AlCl/AlF(X^1{Σ}^+, a^3{Π}, A^1{Π}) with Excited States Exhibiting Recoupled Pair Bonding does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Theoretical Studies of Electronic Spectra and Bonding of AlCl/AlF(X^1{Σ}^+, a^3{Π}, A^1{Π}) with Excited States Exhibiting Recoupled Pair Bonding, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Theoretical Studies of Electronic Spectra and Bonding of AlCl/AlF(X^1{Σ}^+, a^3{Π}, A^1{Π}) with Excited States Exhibiting Recoupled Pair Bonding will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-1001710