화학공학소재연구정보센터
Chemical Physics Letters, Vol.678, 102-106, 2017
Determination of adiabatic ionization potentials and electron affinities of energetic molecules with the Gaussian-4 method
Adiabatic ionization potentials (IPad) and electron affinities (EA(ad)) are determined with the Gaussian-4 (G4) method for the energetic molecules PETN, RDX, beta-delta-HMX, CL-17, TNB, TNT, CL-14, DADNE, TNA, and TATB. The IPad and EA(ad) values are in the range of 8.43-11.73 and 0.74-2.86 eV, respectively. Variations are due to substitutional effects of electron withdrawing and donating functional groups. Enthalpies of formation are also determined for several of these molecules to augment the list of recently reported G4 values. The calculated IPad and EA(ad) provide quantitative assessment of such molecular properties as chemical hardness, molecular electronegativity, and "intrinsic" molecular physical hardness. (C) 2017 Elsevier B.V. All rights reserved.