某些离解能、电子亲合能等的G2计算与评价

1. 西北工业大学化工系，西安 710072|Department of Chemistry,Eastern Illinois University,USA|Department of Chemistry,University of Maryland,USA
• 收稿日期:1995-05-24 修回日期:1995-07-07 发布日期:1995-10-15
• 通讯作者: 苏克和

G2(MP2),G2 Calculations and Assessment of the Atomization Energies,Electronic Affinities and Ionization Potentials for Some Small Molecules

Su Ke-He,Deakyne C A,Liebman J F

1. Department of Chemical Engineering,Northwestern Polytechnical University,Xi;an 710072|Department of Chemistry,Eastern Illinois University,USA|Department of Chemistry,University of Maryland,USA
• Received:1995-05-24 Revised:1995-07-07 Published:1995-10-15
• Contact: Su Ke-He

Abstract:

The atomization energies for BeF, BeF2, BF, BF2, BF3, BO, CF and CF2;electronic affinities for B, BO, CF, Li and LiF; ionization potentials(IP1) for BeF, BF2, BO,CF, CF2, CN, NO and NO2, IP2 for C, N and CF have been calculated at the G2(MP2) and G2 ab initio levels. These molecules are in their gaseous and ground electronic states with the temperature respect to 298K. The G2(MP2) results are compared with those of the G2 and the theoretical results are compared with those of the experiments as shown in Table 2 through Table 5. The G2(MP2) results for these 24 energies are in good agreement with those of the G2. Their deviations are within ±10kJ﹒mol-1 and the average absolute deviation is 3.2 kJ﹒mol-1. When compared with theories, the experimental results are in fairly agreement in most cases. For the larger deviations, we suppose that the experimental heat of formation for BeF is a little bit too low by about 10-20 kJ﹒mol-1, the electronic affinities for B, BO, CF and LiF are suggested to be re-examined, the experimental ionization potentials (IP1) for BeF, BF2 and CN are suggested to some further study and the IP2 for CF must be in error in the NBS Tables.