A coupled cluster calculation of the spectrum of urea

Several coupled cluster methods have been used to compute the vertical excitation energies and oscillator strengths of the lowest singlet states of urea. Except for one excitation, the results are in good agreement with experiment, but previously non-detected transitions have been found.

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Bibliographic Details
Published inChemical physics letters Vol. 348; no. 5; pp. 469 - 476
Main Authors Sánchez de Merás, Alfredo M.J, Cuesta, Inmaculada Garcı́a, Koch, Henrik
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 16.11.2001
Elsevier Science
Subjects
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Coupled cluster theory
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Statistical model calculations (including Thomas-Fermi and Thomas-Fermi-Dirac models)
Urea
Transition energy
Rydberg states
Oscillator strengths
Singlet state
Electronic transition
Experimental study
Coupled cluster method
Organic compounds
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Summary:Several coupled cluster methods have been used to compute the vertical excitation energies and oscillator strengths of the lowest singlet states of urea. Except for one excitation, the results are in good agreement with experiment, but previously non-detected transitions have been found.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(01)01164-2