Calculation of non-fundamental IR frequencies and intensities at the anharmonic level. I. The overtone, combination and difference bands of diazomethane, H2CN2

Abstract The experimental assignment of IR non-fundamental bands can be assisted by calculation of both frequencies and intensities, as shown in this work on diazomethane. The ab initio B3LYP method is used to obtain the anharmonic force fields up to the fourth order. The anharmonic vibrational wave functions have been calculated using a variation–perturbation algorithm. The dipole moment expansion needed in the evaluation of absolute intensities is limited to the first derivatives. The results, including those for overtone, combination and difference bands disagree with some experimental attributions and complement the available experimental data.

• Publication year

  2001

• Venue

  Chemical Physics

• Publication date

  2001-11-15

• Fields of study

  Chemistry

• Identifiers
  DOI 10.1016/S0301-0104(01)00489-X
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• The evaluation of absolute infrared intensities is accomplished by limiting the dipole moment expansion to the first derivatives.

  Confidence 0.95

  All you need is Python (5d7gwfm5zu) extraction뀨 (7c402c1b98) reviewq (76h6bfydm6) review
• Calculated anharmonic vibrational results for overtone, combination, and difference bands disagree with some experimental attributions and complement available experimental data for diazomethane.

  Confidence 0.95

  All you need is Python (5d7gwfm5zu) extraction뀨 (7c402c1b98) reviewq (76h6bfydm6) review

• anharmonic force fields

  computational model

  Computational representations of the molecular potential energy surface expanded to calculate vibrational properties beyond the harmonic approximation.

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• b3lyp method

  computational method

  An ab initio computational method used to obtain anharmonic force fields up to the fourth order.

  Aliases: ab initio B3LYP method

  All you need is Python (5d7gwfm5zu) extraction뀨 (7c402c1b98) reviewq (76h6bfydm6) review
• diazomethane

  chemical compound

  The chemical compound H2CN2 investigated for its anharmonic vibrational properties.

  Aliases: H2CN2

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• dipole moment expansion

  mathematical model

  The mathematical expansion of the molecular dipole moment function used to evaluate absolute infrared intensities.

  All you need is Python (5d7gwfm5zu) extraction뀨 (7c402c1b98) reviewq (76h6bfydm6) review
• non-fundamental ir bands

  spectroscopic feature

  Infrared spectral bands corresponding to overtone, combination, and difference vibrational transitions.

  Aliases: IR non-fundamental bands

  All you need is Python (5d7gwfm5zu) extraction뀨 (7c402c1b98) reviewq (76h6bfydm6) review
• variation-perturbation algorithm

  computational method

  A computational algorithm used to calculate anharmonic vibrational wave functions.

  Aliases: variation–perturbation algorithm

  All you need is Python (5d7gwfm5zu) extraction뀨 (7c402c1b98) reviewq (76h6bfydm6) review

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