IR intensity: Lorentz epsilon curve from 'Gaussian' FREQ output

Research output: Other contributionNet publication - Internet publicationCommunication

Abstract

Definitions, formulas, and code for producing epsilon values (molar absorption coefficients) and IR spectral curve from 'Gaussian' FREQ output.

Original languageEnglish
Publication date9 Jun 2015
DOIs
Publication statusPublished - 9 Jun 2015

Keywords

  • IR intensity
  • km/mol
  • epsilon
  • molar absorption coefficient

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