N2 excitations below 15 eV by the multireference coupled‐cluster method
作者： Sigalit Berkovic Ben‐Shlomo , Uzi Kaldor
DOI: 10.1063/1.457824
关键词:
摘要: The multireference coupled‐cluster method with singles and doubles is applied to the vertical excitations of N2 at R=2.074 bohr. Both valence‐ Rydberg‐type are calculated, using an appropriate basis rather large model spaces. Thirty‐five below 15 eV reported classified. Sixteen energies could be compared experiment, average error was 0.13 eV. Good ionization potentials also obtained.
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