<正> The reasonable dissociation limit for the G~1∏_g state of dimer ~7Li_2 is determined.The equilibrium in-ternuclear distance,dissociation energy,harmonic frequency,vibrational zero energy,and adiabatic exci...<正> The reasonable dissociation limit for the G~1∏_g state of dimer ~7Li_2 is determined.The equilibrium in-ternuclear distance,dissociation energy,harmonic frequency,vibrational zero energy,and adiabatic excitation energyare calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space in Gaus-sian03 program package at such numerous basis sets as6-311++G,6-311++G(2df,2pd),6-311++G(2df,p),cc-PVTZ,6-311++G(3df,3pd),CEP-121G,6-311++G(2df,pd),6-311++G(d,p),6-311G(3df,3pd),D95(3df,3pd),6-311++G(3df,2p),6-311++G(2df),6-311++G(df,pd)D95V++,and DGDZVP.The complete potential energy curves are obtained at thesesets over a wide internuclear distance range and have least squares fitted to Murrell-Sorbie function.The conclusionshows that the basis set 6-311++G(2df,p)is a most suitable one for the G~1∏_g state.At this basis set,the calculatedspectroscopic constants T_e,D_e, E_0,R_e,ω_e,ω_eχ_e,α_e,and B_e are of 3.9523 eV,0.813 06 eV,113.56 cm~(-1),0.320 15 nm,227.96 cm~(-1), 1.6928 cm~(-1),0.004 436 cm~(-1),and 0.4689 cm~(-1),respectively,which are in good agreement with measure-ments whenever available.The total 50 vibrational levels and corresponding inertial rotation constants are for the firsttime calculated and compared with available RKR data.And good agreement with measurements is obtained.展开更多
<正> A complex optical model potential modified by the concept of bonded atom,which takes into considerationthe overlapping effect of electron clouds between two atoms in a molecule,is employed to calculate the ...<正> A complex optical model potential modified by the concept of bonded atom,which takes into considerationthe overlapping effect of electron clouds between two atoms in a molecule,is employed to calculate the total cross sections(TCSs)for electrons scattering from several molecules(CF_4,CCl_4,CFCl_3,CF_2Cl_2,and CF_3Cl)over an incident energyrange 30～5000 eV using the additivity rule model at Hartree-Fock level.The quantitative TCSs are compared withthose obtained by experiments and other theories wherever available,and good agreement is obtained above 100 eV.It is shown that the modified potential can successfully calculate the TCSs of electron-molecule scattering over a wideenergy range,especially at lower energies.展开更多
基金The project supported by National Natural Science Foundation of China under Grant No. 10574039
文摘<正> The reasonable dissociation limit for the G~1∏_g state of dimer ~7Li_2 is determined.The equilibrium in-ternuclear distance,dissociation energy,harmonic frequency,vibrational zero energy,and adiabatic excitation energyare calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space in Gaus-sian03 program package at such numerous basis sets as6-311++G,6-311++G(2df,2pd),6-311++G(2df,p),cc-PVTZ,6-311++G(3df,3pd),CEP-121G,6-311++G(2df,pd),6-311++G(d,p),6-311G(3df,3pd),D95(3df,3pd),6-311++G(3df,2p),6-311++G(2df),6-311++G(df,pd)D95V++,and DGDZVP.The complete potential energy curves are obtained at thesesets over a wide internuclear distance range and have least squares fitted to Murrell-Sorbie function.The conclusionshows that the basis set 6-311++G(2df,p)is a most suitable one for the G~1∏_g state.At this basis set,the calculatedspectroscopic constants T_e,D_e, E_0,R_e,ω_e,ω_eχ_e,α_e,and B_e are of 3.9523 eV,0.813 06 eV,113.56 cm~(-1),0.320 15 nm,227.96 cm~(-1), 1.6928 cm~(-1),0.004 436 cm~(-1),and 0.4689 cm~(-1),respectively,which are in good agreement with measure-ments whenever available.The total 50 vibrational levels and corresponding inertial rotation constants are for the firsttime calculated and compared with available RKR data.And good agreement with measurements is obtained.
基金The project supported by National Natural Science Foundation of China under Grant Nos. 10174019 and 10574039
文摘<正> A complex optical model potential modified by the concept of bonded atom,which takes into considerationthe overlapping effect of electron clouds between two atoms in a molecule,is employed to calculate the total cross sections(TCSs)for electrons scattering from several molecules(CF_4,CCl_4,CFCl_3,CF_2Cl_2,and CF_3Cl)over an incident energyrange 30～5000 eV using the additivity rule model at Hartree-Fock level.The quantitative TCSs are compared withthose obtained by experiments and other theories wherever available,and good agreement is obtained above 100 eV.It is shown that the modified potential can successfully calculate the TCSs of electron-molecule scattering over a wideenergy range,especially at lower energies.
