The singlet rigid Be--O dissociation potential energy curves correlating to the first four molecular limits of （BeH2O）^2＋ com- plex were calculated using the multi-reference single and double excitation configurati...The singlet rigid Be--O dissociation potential energy curves correlating to the first four molecular limits of （BeH2O）^2＋ com- plex were calculated using the multi-reference single and double excitation configuration interaction theory. The radial cou- plings of three low-lying IAl states were calculated and combined with adiabatic potential energy curves to investigate and charge- transfer collision dynamics by using quantum-mechanical molecular orbital close-coupling methods. It is found that the total charge-transfer cross sections are dominated by the Be^＋（^2S）＋H2O＋（A^2A1） channel. The rate coefficients in the range of 10^-17 - 10^-12 cm^3/s are very sensitive to temperature below 1000 K. The complexation energy without charge-transfer was determined to be 143.6 kcal/mol, including zero-point vibration energy corrections. This is in good agreement with the previous results.展开更多
文摘The singlet rigid Be--O dissociation potential energy curves correlating to the first four molecular limits of （BeH2O）^2＋ com- plex were calculated using the multi-reference single and double excitation configuration interaction theory. The radial cou- plings of three low-lying IAl states were calculated and combined with adiabatic potential energy curves to investigate and charge- transfer collision dynamics by using quantum-mechanical molecular orbital close-coupling methods. It is found that the total charge-transfer cross sections are dominated by the Be^＋（^2S）＋H2O＋（A^2A1） channel. The rate coefficients in the range of 10^-17 - 10^-12 cm^3/s are very sensitive to temperature below 1000 K. The complexation energy without charge-transfer was determined to be 143.6 kcal/mol, including zero-point vibration energy corrections. This is in good agreement with the previous results.
