Mean amplitudes of vibration of molecules and ions with interhalogen bonds and related species

Baran, Enrique J.

doi:10.1016/j.jfluchem.2008.06.016

Cited by 4 publications

(4 citation statements)

References 108 publications

(132 reference statements)

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“…we suppose = ℓ 0 mn in the mentioned equation. A detailed description of the calculation technique for mean vibrational amplitude values can be found in [37]. The ICSs are also compared with the available experimental results for e+CF 3 [2,3] and e+CF 3 H [1,10,11] scattering processes.…”

Section: Integral Cross Sections For E+cf 3 Scatteringmentioning

confidence: 99%

Elastic electron scattering by the CF₃radical in the 1–1000 eV energy range

Demes¹,

Kelemen²,

Remeta³

2017

J. Phys. B: At. Mol. Opt. Phys.

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Elastic scattering of electrons by CF 3 radical has been studied theoretically in a wide energy range of 1-1000 eV in the framework of independent-atom model (IAM). The optical potential method is used for calculating the electron scattering amplitudes of the different atoms of the target molecule. The differential and integral cross sections are calculated for equilibrium internuclear distances of the ground state of the CF 3 radical in two approaches -IAM and additivity rule (IAM-AR) approximations. The calculated cross sections are compared with the experimental data for e + CF 3 and e + CF 3 H scattering and with other theoretical results. It is justified that the IAM performs slightly better for the differential cross sections, while the simpler IAM-AR approximation describes the integral cross sections better.

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Section: Integral Cross Sections For E+cf 3 Scatteringmentioning

confidence: 99%

Elastic electron scattering by the CF₃radical in the 1–1000 eV energy range

Demes¹,

Kelemen²,

Remeta³

2017

J. Phys. B: At. Mol. Opt. Phys.

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“…showing again the effect of the geometry and of the negative charge over bond weakening [3]. Besides, these amplitude values are only somewhat higher than those calculated for the equatorial IF 7 bonds.…”

mentioning

confidence: 60%

“…During years we have calculated mean amplitudes of vibration for a large series of molecules and ions containing halogen-halogen or halogen-oxygen bonds (for a recent review cf. [3]) and in this paper we present the results of our calculations for the interesting IF 8 − anion, which vibrational-spectroscopic behavior was only very recently definitely clarified [4].…”

Section: Introductionmentioning

confidence: 65%

“…The obtained results, in the temperature range between 0 and 1000 K, are shown in The analysis of the so far available data of mean amplitude values for I-F bonds has shown that the extreme values lie between 0.0377Å (for IF 6 + ) and 0.0602Å (for IF 5 2− ) [3,10], in agreement with the fact that in the first case iodine presents the oxidation state +7 and a positive charge whereas in the other one the iodine is in the oxidation state +3 and not only presents two negative charges but also an important congestion effect on the molecular plane, in which the fluorine atoms are practically in contact [3,10,11]. Besides, these two species present also the greatest differences in bond lengths found in I/F species (1.75Å for IF 6 + , 2.095Å for IF 5 2− ) [3,12]. Furthermore, the specially high mean amplitude value of IF 5 2− is in good agreement with the very low force constant calculated for the I-F bonds in this anion (1.53 mdyn/Å [11]).…”

Section: Resultsmentioning

confidence: 88%

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