ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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 S2N+, S2N, and S2N- and the ionization potential, electron affinity, and vertical electronic spectrum of S2N. At the highest level of theory (estimated full CI or FCI), S2N+ is predicted to have a linear structure with r(N—S) = 1.51 Å. For S2N and S2N-, 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 S2N are predicted to be 7.26/7.82 and 1.60/0.79 eV, respectively. Of the several electronic transitions in S2N considered, the ones with the excitation energy of 1.87 eV (X2 A1 → 2B2) and 2.87 eV (X2A1 → 2B2) are somewhat intense (ƒ = 0.005 and 0.002) and likely to be observed.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560410304
