New measurements and global analysis of chloromethane in the region from 0 to 1800cm−1

Nikitin, A.V.; Féjard, L.; Champion, Jean‐Paul; Bürger, H.; Litz, M.; Colmont, J.-M.; Bakri, B.

doi:10.1016/s0022-2852(03)00221-2

Cited by 24 publications

(30 citation statements)

References 17 publications

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“…Such tools are useful for the theoretical investigation of the fundamental properties of eective hamiltonians and the denition of reduced forms of eective hamiltonians [15,13,12]. The present version of the package includes typical sample outputs related to S-generators of contact transformations involved in the eective hamiltonian for the triad of CH 3 D.…”

Section: Group Theory Algebracommutator Calculationmentioning

confidence: 99%

The MIRS computer package for modeling the rovibrational spectra of polyatomic molecules

Nikitin

Champion

Tyuterev

2003

Journal of Quantitative Spectroscopy and Radiative Transfer

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The MIRS spectroscopic software for the modeling of ro-vibrational spectra of polyatomic molecules is presented. It is designed for the global treatment of complex band systems of molecules to take full account of symmetry properties. It includes ecient algorithms based on the irreducible tensor formalism. Predictions and simultaneous data tting (positions and intensities) are implemented as well as advanced options related to group theory algebra. Illustrative examples on CH3D, CH4, CH3Cl and PH3 are reported and the present status of data available is given. It is written in C++ for standard PC computer operating under Windows. The full package including on-line documentation and recent data is freely available at the

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Section: Group Theory Algebracommutator Calculationmentioning

confidence: 99%

The MIRS computer package for modeling the rovibrational spectra of polyatomic molecules

Nikitin

Champion

Tyuterev

2003

Journal of Quantitative Spectroscopy and Radiative Transfer

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“…According to its great interest for monitoring purposes of the earthÕs atmosphere, the infrared spectrum of this molecule has been already extensively studied, mostly band-by-band, using spectra of natural CH 3 Cl. Relevant references can be found in recent papers [1][2][3][4] reporting works based on new measurements using the improved resolution of the presently available commercial spectrometers. In particular, a preliminary global analysis of the lower four polyads of chloromethane was recently reported [1].…”

Section: Introductionmentioning

confidence: 99%

“…Relevant references can be found in recent papers [1][2][3][4] reporting works based on new measurements using the improved resolution of the presently available commercial spectrometers. In particular, a preliminary global analysis of the lower four polyads of chloromethane was recently reported [1]. The present work incorporates and extends these results to the simultaneous analysis of the five lower polyads using the same spectral scans.…”

Section: Introductionmentioning

confidence: 99%

“…Our theoretical approach and the experimental data were already described in [1]. The complexity of the band system under consideration is sensibly larger since it includes the ground state and 13 vibrational states lying up to 2600 cm À1 .…”

Section: Introductionmentioning

confidence: 99%

“…The overall vibrational degeneracy is 24. According to our extrapolation scheme, the parameters already involved in the analysis of the lower four polyads [1] were completed by adding the new terms specifically related to the fifth polyad. All the parameters of the new set were adjusted to fit simultaneously the previous and the new assignments.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Global analysis of 12CH335Cl and 12CH337Cl: simultaneous fit of the lower five polyads (0–2600cm−1)

Nikitin

Champion

Bürger

2005

Journal of Molecular Spectroscopy

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Spherical Top Theory and Molecular Spectra

Boudon

Champion

Gabard

et al. 2011

Handbook of High‐resolution Spectroscopy

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In this article, we present an overview of the present state of the art of the theory of high‐resolution spherical‐top spectra in the framework of the effective Hamiltonian approach. We describe the specific features of this class of molecules to explain the basic concepts of the theoretical methods used for the analysis (line positions and intensities) and the simulation of absorption (including pure rotation) and Raman spectra of such species. The non conventional formalism that we use is essentially based on irreducible tensor methods and is especially adapted to computational treatments and global analyses of complex interacting band systems. We give examples concerning mainly methane (CH 4 ) and sulfur hexafluoride (SF 6 ). The efficiency of these methods is not restricted to spherical tops, as they also apply to other molecular species or spectroscopic problems. We demonstrate this through recent developments including the modeling of the effects of collisions on line shapes, the modeling of rovibronic effects, as well as extensions to molecules with lower symmetry. The computer implementation of the methods is an integral part of the modeling. We conclude the article with an overview of the free access programs and databases developed in the Dijon group for spherical‐top molecules and some other species.

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New measurements and global analysis of chloromethane in the region from 0 to 1800cm−1

Cited by 24 publications

References 17 publications

The MIRS computer package for modeling the rovibrational spectra of polyatomic molecules

The MIRS computer package for modeling the rovibrational spectra of polyatomic molecules

Global analysis of 12CH335Cl and 12CH337Cl: simultaneous fit of the lower five polyads (0–2600cm−1)

Spherical Top Theory and Molecular Spectra

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