Theoretical prediction of the electronic excited states and resonance Raman intensities in formamide from coupled cluster calculations

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Abstract

Electronic excitations and the resonance Raman spectrum of formamide were obtained from ab initio electron correlation calculations using the equation of motion coupled cluster (EOM-CCSD) method. Interpretation of the UV spectrum on the basis of calculated vertical excitation energies and oscillator strengths accounts for all experimental bands previously assigned. Our assignment, however, suggests an additional Rydberg band at about 7.4 eV which may be hidden under the main absorption. We also show that the Rydberg states appear pairwise, corresponding to n and π hole states, respectively. Using analytic derivative techniques, derivatives of the excited state energies with respect to normal coordinates of the ground state were calculated. Approximate resonance Raman intensities have been determined.

Original languageEnglish
Pages (from-to)406-412
Number of pages7
JournalChemical Physics Letters
Volume270
Issue number5-6
DOIs
Publication statusPublished - May 30 1997

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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