Molecular reorientation and vibrational relaxation in dibromomethane

Chen, S. J. H.; Schwartz, M.

doi:10.1002/jrs.1250150304

Cited by 20 publications

(1 citation statement)

References 36 publications

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“…The ground state PES has a deep potential well at Rϭ2.62 a 0 , rϭ1.95 a 0 , and ␥ϭ100 deg. The equilibrium structure is in a good agreement with experimental findings 19,24 ͑ Rϭ2.59 a 0 , rϭ1.96 a 0 ,and ␥ϭ102°͒ and previous calculation, 21 but it deviates by about 10 deg from the result reported in Ref. 22.…”

Section: B Representative One-dimensional Potential Energy Curvessupporting

confidence: 91%

Photodissociation dynamics of HNF. I. Ab initio calculation of global potential energy surfaces, vibrational energies, and wave functions

Fang

Peyerimhoff

Beck³

et al. 1998

The Journal of Chemical Physics

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Articles you may be interested inA global ab initio potential energy surface for HNO (a 3 A″) and quantum mechanical studies of vibrational states and reaction dynamicsThe HOOH UV spectrum: Importance of the transition dipole moment and torsional motion from semiclassical calculations on an ab initio potential energy surface Photodissociation of HOBr. I. Ab initio potential energy surfaces for the three lowest electronic states and calculation of rotational-vibrational energy levels and wave functions Three-dimensional potential energy surfaces for the X 2 AЉ and Ã 2 AЈ states of HNF are reported in the present paper. The ab initio calculations are carried out at the multireference configuration interaction ͑MRD-CI͒ level of theory employing a large basis set. The X 2 AЉ potential surface possesses a deep potential well. Both surfaces have a bent equilibrium, at approximately 100 deg for the ground state and at about 125 deg for the excited one. The two electronic states become degenerate at the linear geometry. Variational calculations for the vibrational energies and the corresponding wave functions have been performed on three-dimensional fitted potential energy surfaces. The first 101 levels of the X 2 AЉ state and the lowest 51 levels of the Ã 2 AЈ manifold are reported, and their vibrational modes are assigned on the basis of the nodal structure of the corresponding wave functions. The Ã 2 AЈ vibrational states consist of well-defined polyads with polyad quantum number Pϭ3 1 ϩ 2 ϩ 3 , where 1 Ϫ 3 are the H-N stretching, bending, and N-F stretching quantum numbers, respectively. The calculated barrier height, vertical and adiabatic excitation energies, as well as the dissociation limits, agree satisfactorily with the available experimental data. This underlines that the overall accuracy of the potential energy surfaces is good.

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Section: B Representative One-dimensional Potential Energy Curvessupporting

confidence: 91%

Photodissociation dynamics of HNF. I. Ab initio calculation of global potential energy surfaces, vibrational energies, and wave functions

Fang

Peyerimhoff

Beck³

et al. 1998

The Journal of Chemical Physics

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Raman spectra of halogen‐substituted methanes in the liquid state. 3—Temperature effects

Fukushi

Fukuda

Kimura

1987

J Raman Spectroscopy

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The effect of temperature on the peak positions, the isotropic and reorientational band widths and the depolarization ratios of the Raman bands for the totally symmetric vibrations of CHC13, CH2Cl2, CH2Br2, CH3Br, CHJ and CD31 has been measured in the liquid state. The isotropic band width for a C-X stretching vibration decreases with increasing temperature for molecule with only one C-X bond, whereas it increases for a molecule with two or three equivalent C-X bonds. The isotropic band width for the deformation vibrations decreases with increase in temperature. For all the bands, the depolarization ratios depend only slightly on temperature.

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Raman and infrared study of reorientational dynamics in trifluorobenzene

Yuan

Chen

Schwartz

1989

J Raman Spectroscopy

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The Raman spectral bandwidths of two A,' vibrations of 1,3,5trifluorobenzene (TFB) were measured in the neat liquid as a function of temperature and in the solvents CH,CI, and CS,. The Raman and 1R linewidths of two E modes were also measured in solution. Derived values of the two rotational diffusion constants, D , and D,, , were compared with the predictions of several current theories. It was observed that the Hynes-KapraCWeinberg (HKW) theory is superior to both the microviscosity-free rotor and Hu-Zwanzig 'slip' models of reorientational diffusion. Calculated values of D , and D , , for TFB in solution using the HKW model are in excellent agreement with the experimentally measured diffusion constants

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Molecular reorientation and vibrational relaxation in dibromomethane

Cited by 20 publications

References 36 publications

Photodissociation dynamics of HNF. I. Ab initio calculation of global potential energy surfaces, vibrational energies, and wave functions

Photodissociation dynamics of HNF. I. Ab initio calculation of global potential energy surfaces, vibrational energies, and wave functions

Raman spectra of halogen‐substituted methanes in the liquid state. 3—Temperature effects

Raman and infrared study of reorientational dynamics in trifluorobenzene

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