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The low-lying states of AlC and GaC: Molecular constants, transition probabilities and radiative lifetime
- Source :
- Chemical Physics Letters. 687:171-177
- Publication Year :
- 2017
- Publisher :
- Elsevier BV, 2017.
-
Abstract
- The electronic states correlated to the first dissociation channel, around 25,500 cm−1, of the AlC and GaC molecules have been investigated by CASSCF/MRCI methodology with aug-cc-pV5Z basis set. Our work focused on the accurate description of the potential energy curves, dissociation energies, transition moment functions, radiative lifetimes, dipole moments and molecular constants. The B4Σ− electronic state has been previously detected for AlC molecule and it is probably not detectable in GaC molecule due to the predissociative character which affects all its vibrational levels. The characterization of the GaC low-lying electronic states were carried out for the first time.
- Subjects :
- 010304 chemical physics
Chemistry
Transition dipole moment
General Physics and Astronomy
010402 general chemistry
01 natural sciences
Potential energy
Bond-dissociation energy
Dissociation (chemistry)
Molecular electronic transition
0104 chemical sciences
Dipole
0103 physical sciences
Radiative transfer
Physical and Theoretical Chemistry
Atomic physics
Basis set
Subjects
Details
- ISSN :
- 00092614
- Volume :
- 687
- Database :
- OpenAIRE
- Journal :
- Chemical Physics Letters
- Accession number :
- edsair.doi...........5b2da15d24176edc5ea492b133d8aa68