The singlet rigid Be-O dissociation potential energy curves correlating to the first four molecular limits of (BeH2O)2+ complex were calculated using the multi-reference single and double excitation configuration inte...The singlet rigid Be-O dissociation potential energy curves correlating to the first four molecular limits of (BeH2O)2+ complex were calculated using the multi-reference single and double excitation configuration interaction theory. The radial couplings of three low-lying 1A1 states were calculated and combined with adiabatic potential energy curves to investigate and chargetransfer 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+( 2A1) channel. The rate coefficients in the range of 10 17-10 12 cm3/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+ complex were calculated using the multi-reference single and double excitation configuration interaction theory. The radial couplings of three low-lying 1A1 states were calculated and combined with adiabatic potential energy curves to investigate and chargetransfer 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+( 2A1) channel. The rate coefficients in the range of 10 17-10 12 cm3/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.
