ISSN:
1572-9001
Schlagwort(e):
Complexes
;
ab initio
;
frequencies
;
binding energies
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract Quantum mechanical methods have been applied to thecis-ONOO−-H2O,cis-ONOO−-(H2O)2 andtrans- ONOO−-H2O complexes. Equilibrium geometries, binding energies, net atomic charges and vibrational frequencies are presented for several different arrangements. The MØller-Plessett second-order perturbation (MP2) method predicted shorter hydrogen bonds than the SCF method, but the computed Hartree-Fock (HF) binding energies are similar to counterpoise corrected MP2 values. The geometry changes of ONOO− and water after solvation are examined. The ONOO− and H2O bond length changes follow typical hydrogen bond structural trends, whereas bond angles in ONOO− are unaffected when the hydrogen bond is formed, similar to the conclusions from NO 2 − -(H2O) n HF/6-31G studies and Monte Carlo simulations. Thecis-ONOO−-(H2O) n frequencies are compared with the solution Raman spectrum and with calculations on isolated ONOO−.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF02293126
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