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Theoretical study of the radiative lifetime of the A 1∏u state of C2
- Source :
- The Journal of Chemical Physics. 92:6599-6603
- Publication Year :
- 1990
- Publisher :
- AIP Publishing, 1990.
-
Abstract
- We have studied the Phillips (A 1∏u–X 1∑+g ) band system of C2 in order to help resolve the discrepancy between the best theoretical lifetimes and those deduced recently from laser‐induced fluorescence (LIF) studies. Our calculated lifetime for the A 1∏u(v’=0, J’=1) state is 13.0 μs, in excellent agreement with the recent calculations of ONeil et al., but considerably shorter than the direct experimental measurements. A measure of the accuracy of the complete‐active‐space self‐consistent‐field (CASSCF) multireference configuration‐interaction (MRCI) results in this work is obtained by a series of calibration calculations. Convergence in the n‐particle space is demonstrated by comparison with full configuration interaction calculations in a double‐zeta plus polarization basis, while the convergence of the one‐particle basis set is demonstrated by systematically expanding the one‐particle basis set up through g angular momentum functions. Furthermore, a coupling of the one‐ and n‐particle spaces is shown to...
- Subjects :
- Physics
Angular momentum
Basis (linear algebra)
Chemistry
Transition dipole moment
General Physics and Astronomy
Configuration interaction
Full configuration interaction
Diatomic molecule
Excited state
Radiative transfer
Radiative transition
Physical and Theoretical Chemistry
Atomic physics
Basis set
Subjects
Details
- ISSN :
- 10897690 and 00219606
- Volume :
- 92
- Database :
- OpenAIRE
- Journal :
- The Journal of Chemical Physics
- Accession number :
- edsair.doi.dedup.....71981fc51c975e12f68516ed04966570