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  • A theoretical investigation of the vibronic interactions between the X B-2(2) and B (2)A(1) states has been performed in order to explain the unusually low nu(5) and nu(6) vibrational energies of the fluoroformyloxyl radical (FCO2). The coupling constants have been determined within the adiabatic quadratic approach (AP2) in the general framework of the model of Koppel, Domcke and Cederbaum. All Hamiltonian matrix elements have been parameterized with ab initio calculations carried out using either the EOMIP-CCSD or UHF-CCSD(T) method. The calculated nu(5) and nu(6) fundamental energies agree very well with the experimental value.
  • A theoretical investigation of the vibronic interactions between the X B-2(2) and B (2)A(1) states has been performed in order to explain the unusually low nu(5) and nu(6) vibrational energies of the fluoroformyloxyl radical (FCO2). The coupling constants have been determined within the adiabatic quadratic approach (AP2) in the general framework of the model of Koppel, Domcke and Cederbaum. All Hamiltonian matrix elements have been parameterized with ab initio calculations carried out using either the EOMIP-CCSD or UHF-CCSD(T) method. The calculated nu(5) and nu(6) fundamental energies agree very well with the experimental value. (en)
Title
  • Theoretical study of vibronic coupling in the FCO2 radical
  • Theoretical study of vibronic coupling in the FCO2 radical (en)
skos:prefLabel
  • Theoretical study of vibronic coupling in the FCO2 radical
  • Theoretical study of vibronic coupling in the FCO2 radical (en)
skos:notation
  • RIV/60461373:22340/13:43895062!RIV14-GA0-22340___
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  • P(GAP206/10/2182), P(GP203/09/P306)
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  • neuvedeno
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  • 110842
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  • RIV/60461373:22340/13:43895062
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  • DYNAMICS; SPECTROSCOPY; NO3; SPECTRUM; CLUSTER THEORY; SYMMETRY-BREAKING (en)
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  • NL - Nizozemsko
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  • [0A1870A73E10]
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  • Chemical Physics Letters
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  • 566
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  • Urban, Štěpán
  • Uhlíková, Tereza
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  • 000317349300003
issn
  • 0009-2614
number of pages
http://bibframe.org/vocab/doi
  • 10.1016/j.cplett.2013.02.058
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  • 22340
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