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Six-dimensional calculation of the vibrational spectrum of the HFCO molecule
- Source :
- Journal of Chemical Physics, Journal of Chemical Physics, American Institute of Physics, 2000, 112 (3), pp.1212-1220. ⟨10.1063/1.480674⟩
- Publication Year :
- 2000
- Publisher :
- HAL CCSD, 2000.
-
Abstract
- International audience; Bound energy levels, up to 5000 cm−1 of internal excitation, have been computed for the HFCO molecule. An exact six-dimensional (6D) quantum Hamiltonian, expressed in terms of Jacobi vectors, has been used. It is shown to lead to a compact form of the kinetic energy operator, easy to implement in the calculations. The primary discrete variable representation (DVR) basis set has been contracted by means of the adiabatic pseudospectral method of Friesner et al. [J. Chem. Phys. 99, 324 (1993)]. Two different, global, potential energy surfaces have been considered. The calculated energy levels have been successfully assigned by an automatic labeling procedure. These levels have been compared to the experimental results, providing a test of the accuracy of the existing surfaces.
- Subjects :
- 010304 chemical physics
Chemistry
General Physics and Astronomy
010402 general chemistry
01 natural sciences
Potential energy
0104 chemical sciences
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
symbols.namesake
Excited state
0103 physical sciences
symbols
Pseudo-spectral method
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Physical and Theoretical Chemistry
Atomic physics
Quantum dynamics
Hamiltonian (quantum mechanics)
Adiabatic process
Molecular physics
Quantum
Basis set
Excitation
Subjects
Details
- Language :
- English
- ISSN :
- 00219606 and 10897690
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Physics, Journal of Chemical Physics, American Institute of Physics, 2000, 112 (3), pp.1212-1220. ⟨10.1063/1.480674⟩
- Accession number :
- edsair.doi.dedup.....c7e7eadd9593369519fc34d91000a266