Interstate couplings in the triplet manifold of 9-xanthone
Using a heat-pulse modulation technique, phosphorescence spectra of 9-xanthone have been studied in n-pentane at 77 and 2.1 K. The three legitimate phosphorescent levels with different lifetimes are d...
Using a heat-pulse modulation technique, phosphorescence spectra of 9-xanthone have been studied in n-pentane at 77 and 2.1 K. The three legitimate phosphorescent levels with different lifetimes are d...
Theoretical study on electronic structures of AuF6 and its anions
SCF–MO and CI calculations are carried out for AuFq - 6" align="middle"/> (q=0, 1, 2, and 3) using a model potential method in which the major relativistic effects are incorporated. The calculat...
SCF–MO and CI calculations are carried out for AuFq - 6" align="middle"/> (q=0, 1, 2, and 3) using a model potential method in which the major relativistic effects are incorporated. The calculat...
Theoretical spectrum of AlN
J. Chem. Phys. 89, 7354 (1988); doi:10.1063/1.455266
Issue Date: 15 December 1988
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The electronic states of AlN with excitation energies below about 35 000 cm−1 have been studied at the CASSCF and MRCI levels of theory. Less elaborate calculations have been performed for the low-lying states of AlN+. Although the results are not definitive, they strongly suggest a 3
ground state for AlN with a very low-lying 3
− state, in analogy with the Al2 molecule. All of the strong transitions however involve the lowest 3 state. The 3–3 AlN band system observed in emission is assigned as the C3–X 3 transition. The C 3 radiative lifetime is estimated as 151, 163, and 175 ns for v![[script ']](http://scitation.aip.org/servlet/GetImg?key=JCPSA6000089000012007354000001%3A0%3A0%3A28&t=a&d=a)
=0,1,2, respectively. However, these lifetimes may be significantly shortened due to predissociation by the (1) 5 state. The calculated De of 2.35 eV for the ground state is about half that of the isovalent BN molecule. Thus the bonding in AlN is significantly weaker than for BN, owing to the smaller overlaps of the valence orbitals. Finally, transition moment functions are presented for many of the dipole-allowed transitions to aid further spectroscopic studies of AlN.
The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
ground state for AlN with a very low-lying 3− state, in analogy with the Al2 molecule. All of the strong transitions however involve the lowest 3 state. The 3–3 AlN band system observed in emission is assigned as the C3–X 3 transition. The C 3 radiative lifetime is estimated as 151, 163, and 175 ns for v state. The calculated De of 2.35 eV for the ground state is about half that of the isovalent BN molecule. Thus the bonding in AlN is significantly weaker than for BN, owing to the smaller overlaps of the valence orbitals. Finally, transition moment functions are presented for many of the dipole-allowed transitions to aid further spectroscopic studies of AlN.
The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
| History: | Received 5 July 1988; accepted 8 September 1988 |
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KEYWORDS and PACS
ALUMINIUM NITRIDES,
ELECTRONIC STRUCTURE,
SCF CALCULATIONS,
ENERGY&minus,
LEVEL TRANSITIONS,
LIFETIME,
DISSOCIATION ENERGY,
CONFIGURATION INTERACTION,
ABSORPTION SPECTRA
- 31.20.Ej
Electronic structure of atoms and molecules: theory Specific calculations and results Ab initio MO calculations - 31.20.Tz
Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations - 33.20.Lg
Molecular spectra and interactions of molecules with photons Molecular spectra, grouped by wavelength ranges Ultraviolet spectra - 33.70.Fd
Molecular spectra and interactions of molecules with photons Intensities and shapes of molecular spectral lines and bands Lifetimes, absolute and relative line and band intensities - YEAR: 1988
RELATED DATABASES
PUBLICATION DATA
0021-9606 (print)
1089-7690 (online)
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