On the vibronic level structure in the NO3 radical. I. the ground electronic state

Journal of Chemical Physics

Volumn 126, Issue 13, 2007, Pages

  Stanton, John F ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; FLUORESCENCE; GROUND STATE; MOLECULAR VIBRATIONS; NITROGEN COMPOUNDS; SPECTROSCOPIC ANALYSIS;

ELECTRONIC SPECTROSCOPY; NITRATE RADICALS; PHOTODETACHMENT; VIBRONIC LEVEL STRUCTURE;

MOLECULAR STRUCTURE;

EID: 34047248525     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2715547     Document Type: Article

References (61)

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58. It is not possible to determine the sign of the coupling constant by this treatment, but the relative signs of coupling constants can be inferred from the quadratic force field of the adiabatic surfaces. Specifically, the coupling constants λi and λj have the same sign if the corresponding off-diagonal force constant element is negative and positive for the lower and upper interacting states, respectively. They have different signs if the situation is reversed. However, analytic calculation of the coupling constants has recently been implemented in the EOMIP-CCSD approximation [J. F. Stanton and J. Gauss (to be published)] and confirms that the signs of λ3; X̃ B̃ and λ4; X̃ B̃ are those given in Table..
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