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Theoretical prediction of ionization potential, electron affinity, and electronic spectrum of the S 2 N radical
Author(s) -
Sannigrahi A. B.,
Peyerimhoff S. D.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560410304
Subject(s) - electron affinity (data page) , ionization energy , chemistry , atomic physics , basis set , ionization , electronic structure , excitation , ab initio , adiabatic process , ground state , bent molecular geometry , electron , density functional theory , computational chemistry , physics , ion , molecule , organic chemistry , quantum mechanics , thermodynamics
Ab initio MRD – CI calculations using a basis set of near Hartree–Fock quality have been carried out to calculate the ground‐state electronic structure of S 2 N + , S 2 N, and S 2 N − and the ionization potential, electron affinity, and vertical electronic spectrum of S 2 N. At the highest level of theory (estimated full CI or FCI ), S 2 N + is predicted to have a linear structure with r ( N S ) = 1.51 Å. For S 2 N and S 2 N − , the minimum in energy at the FCI level corresponds to a quasi‐linear [with a barrier height to linearity of about 2.0 kcal mol −1 , ] and a bent structure , respectively. The adiabatic/vertical ionization potential and electron affinity of S 2 N are predicted to be 7.26/7.82 and 1.60/0.79 eV, respectively. Of the several electronic transitions in S 2 N considered, the ones with the excitation energy of 1.87 eV ( X 2 A 1 → 2 B 2 ) and 2.87 eV ( X 2 A 1 → 2 B 2 ) are somewhat intense (ƒ = 0.005 and 0.002) and likely to be observed.