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Search: WFRF:(Moradi Halime)

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  • Bittererova, M., et al. (author)
  • Ab initio study of the ground state and the first excited state of the rectangular (D-2h) N-4 molecule
  • 2001
  • In: Chemical Physics Letters. - 0009-2614 .- 1873-4448. ; 347:03-jan, s. 220-228
  • Journal article (peer-reviewed)abstract
    • The dissociation pathway of D-2h N-4 has been investigated at the CASSCF level of theory. A new C-2v transition state to dissociation was found and characterized on the potential energy surface. The effective barrier of dissociation from D-2h N-4 to 2N(2) is estimated to 6.5 kcal/mol from MR-AQCCNTZ//CAS(12,12)/VTZ calculations. Vertical excitation energies and oscillator strengths for the lowest 20 singlet states of D-2h N-4 have been calculated using the EOM-CCSD method. The geometry of the first excited state B-1(3u), considered as the lowest optically accessible state, has been optimized and characterized at various computational levels. This state might be useful for detection of D-2h N-4 by means of laser-induced fluorescence (LIF) spectroscopy.
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  • Result 1-1 of 1
Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
Brinck, Tore (1)
Bittererova, M. (1)
Ostmark, H. (1)
University
Royal Institute of Technology (1)
Language
English (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
Year
2021 (1)

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