Effective Hamiltonian for rovibrational energies and line intensities of carbon dioxide

Teffo, J.-L.; Sulakshina, O. N.; Perevalov, V.I.

doi:10.1016/0022-2852(92)90092-3

Cited by 123 publications

(67 citation statements)

References 17 publications

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“…Using the effective Hamiltonian and the effective dipole moment approach described in our recent papers (15)(16)(17) the square of rotationless electric-dipole transition moment ÉR Dᐉ 2 N=1=RN1 É 2 for the vibrational transition N1 R N1 can be expressed as…”

Section: Band Intensitymentioning

confidence: 99%

“…His measurements cover the 900-3600 cm 01 region. The aim of this paper is to analyze the experimental band intensities of Toth (11) using the effective Hamiltonian and effective dipole moment operator approach previously developed for the carbon dioxide molecule (15) and then, on the basis of this analysis, to perform extrapolational calculations of the intensities of the N 2 O hot bands.…”

Section: Introductionmentioning

confidence: 99%

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Effective Dipole Moment and Band Intensities of Nitrous Oxide

Lyulin

Perevalov

Teffo

1995

Journal of Molecular Spectroscopy

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Section: Band Intensitymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Effective Dipole Moment and Band Intensities of Nitrous Oxide

Lyulin

Perevalov

Teffo

1995

Journal of Molecular Spectroscopy

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“…As expected, the quantum classical correspondence is very transparent. State s ) 1 is localized on a thin torus, which surrounds the periodic orbits corresponding to the elliptic point e 1 . At e 1 , the angle ψ 2 is locked at 0.…”

Section: N 2 O With Only the 1 S :2 B Fermi Resonancementioning

confidence: 99%

“…E-mail: waalkens@physik.uni-bremen.de. ω 1 /ω 2 ≈ 2:1, ω 2 /ω 3 ≈ 1:4 (1) that is, the actions are constants of the motion and the angles, φ i , increase in time with constant frequencies, ω i . Action angle variables are, for example, essential for the discussion of how an integrable system reacts to a small perturbation.…”

Section: Introductionmentioning

confidence: 98%

Semiclassical Assignment of the Vibrational Spectrum of N₂O

2002

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The vibrational spectrum of N 2 O as given by an effective spectroscopic Hamiltonian based on the existence of a superpolyad number is analyzed and assigned in terms of classical motions. The effective Hamiltonian includes a large number of resonances of which only one is dominant for low and intermediate superpolyad numbers. In this energy range, the corresponding classical system is quasi-integrable and can be described in terms of a system with only one nontrivial degree of freedom. This integrable system can be analyzed by considering the so-called "quantizing trajectories" on a "polyad sphere". This method is no longer applicable when the superpolyad number is further increased and classical chaos comes into play. We then turn to a powerful universal method based on the graphical representation of semiclassical wave functions on a naturally appearing toroidal configuration space. These wave functions are obtained using the already known transformation matrix used in fitting the effective Hamiltonian. Experience with the interpretation of the resulting figures allows one to draw conclusions on the classical internal motions and therefore on the assignment of the quantum states without any further calculation. As such, the method is of particular interest to nontheorists and to nonspecialists in the fields of nonlinear dynamics and quantum calculation. For higher superpolyad numbers, the chaos remains mainly concentrated about the direct neighborhood of a separatrix of the former integrable system so that a great part of the vibrational spectrum can still be assigned in terms of the EBK quantum numbers of quantized tori.

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“…Salah et al [4] performed an inverse perturbation calculation up to second order to determine the vibrational potential of CO 2 from experimental energy levels. Teffo et al [5] suggested the reduced form of the Chedin [6] effective Hamiltonian for fitting to the spectroscopic constants of CO 2 . Ab initio studies on the force fields and the potential energy surface of CO 2 are also active.…”

Section: Introductionmentioning

confidence: 99%

A potential energy surface for the electronic ground state of CO2

Xie

Gao

2000

Int. J. Quantum Chem.

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ABSTRACT:The potential energy surface for the electronic ground state of CO 2 is refined by means of a two-step variational procedure using the exact rovibrational Hamiltonian in the bond length-bond angle coordinates. In the refinement, the observed rovibrational energy levels for J = 0-4 below 16,000 cm −1 , obtained from the effective spectroscopic constants of CO 2 given by Rothman et al. (J Quant Spectrosc Radiat Transfer 1992, 48, 537) in the HITRAN data base, are used as the input data points. The accurate ab initio force constants of Martin et al. (Chem Phys Lett 1993, 205, 535) are taken as the initial guess for the potential. The root-mean-square error of this fit to the 431 observed rovibrational energy levels is 0.05 cm −1 . With the optimized potential energy surface, we also calculate the rovibrational energy levels of 13 C 16 O 2 and 12 C 18 O 2 . The results are in good agreement with experimental data.

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Effective Hamiltonian for rovibrational energies and line intensities of carbon dioxide

Cited by 123 publications

References 17 publications

Effective Dipole Moment and Band Intensities of Nitrous Oxide

Effective Dipole Moment and Band Intensities of Nitrous Oxide

Semiclassical Assignment of the Vibrational Spectrum of N₂O

A potential energy surface for the electronic ground state of CO2

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Effective Hamiltonian for rovibrational energies and line intensities of carbon dioxide

Cited by 123 publications

References 17 publications

Effective Dipole Moment and Band Intensities of Nitrous Oxide

Effective Dipole Moment and Band Intensities of Nitrous Oxide

Semiclassical Assignment of the Vibrational Spectrum of N2O

A potential energy surface for the electronic ground state of CO2

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Product

Resources

About

Semiclassical Assignment of the Vibrational Spectrum of N₂O