The photoionization and photodissociation of bromoethane have been studied by using synchrotron radiation.The photoionization efficiency (PIE) curves of some fragments ions are measured.Based on these curves,the ioniz...The photoionization and photodissociation of bromoethane have been studied by using synchrotron radiation.The photoionization efficiency (PIE) curves of some fragments ions are measured.Based on these curves,the ionization potential of C 2H 5Br is determined to be 10.29eV,and the appearance potentials of C 2H 5 + ,CH 2Br +are measured to be 10.60eV,13.2eV respectively.We also have performed G2MP2 calculation on these fragments.According to experimental result and G2MP2 energy,the enthalpy of formation of ions C 2H 5 +,CH 2Br +,C 2H 5Br +,the bond energy of D 0(C 2H 5 +-Br),D 0(-Br),D 0(CH 2Br +-CH 3) have been evaluated.The most possible channels of the dissociation photoionization have been analyzed.展开更多
Various possible isomers of LiSiF3 system and isomerization between them have been studied at G2(MP2) level using ab initio calculations. The relative energies of four minimum points on the potential energy surface ar...Various possible isomers of LiSiF3 system and isomerization between them have been studied at G2(MP2) level using ab initio calculations. The relative energies of four minimum points on the potential energy surface are -128.6, -194.3, -12.7 and -122.8kj/mol(taking the sum of the energies of LiF and SiF2 as zero) . The structural energy of the four-membered ring that contains three F-Si-F-Li four-membered rings with C3v symmetry is the lowest. The highest potential barrier for the isomerization of the remaining three- or four-membered structure is 12.5 kj/ mol.展开更多
文摘The photoionization and photodissociation of bromoethane have been studied by using synchrotron radiation.The photoionization efficiency (PIE) curves of some fragments ions are measured.Based on these curves,the ionization potential of C 2H 5Br is determined to be 10.29eV,and the appearance potentials of C 2H 5 + ,CH 2Br +are measured to be 10.60eV,13.2eV respectively.We also have performed G2MP2 calculation on these fragments.According to experimental result and G2MP2 energy,the enthalpy of formation of ions C 2H 5 +,CH 2Br +,C 2H 5Br +,the bond energy of D 0(C 2H 5 +-Br),D 0(-Br),D 0(CH 2Br +-CH 3) have been evaluated.The most possible channels of the dissociation photoionization have been analyzed.
基金Project supported by the National Natural Science Foundation of China (Grant No. 29673026).
文摘Various possible isomers of LiSiF3 system and isomerization between them have been studied at G2(MP2) level using ab initio calculations. The relative energies of four minimum points on the potential energy surface are -128.6, -194.3, -12.7 and -122.8kj/mol(taking the sum of the energies of LiF and SiF2 as zero) . The structural energy of the four-membered ring that contains three F-Si-F-Li four-membered rings with C3v symmetry is the lowest. The highest potential barrier for the isomerization of the remaining three- or four-membered structure is 12.5 kj/ mol.
