Density functional theory B3LYP method with 6-31＋＋G＊＊ basis was used to optimize the geometries of the ground states for 1,2,3-triazine-（H2O）n（n=1,2,3） complexes. All calculations indicate that the 1,2,3- tria...Density functional theory B3LYP method with 6-31＋＋G＊＊ basis was used to optimize the geometries of the ground states for 1,2,3-triazine-（H2O）n（n=1,2,3） complexes. All calculations indicate that the 1,2,3- triazine-water complexes in the ground states have strong hydrogen-bonding interaction, and the complex having a N… .H-O hydrogen bond and a chain of water molecules which is terminated by a O. … .H-C hydrogen bond is the most stable. The H-O stretching modes of complexes are red-shifted relative to that of the monomer. In addition, the Natural bond orbit （NBO） analysis indicates that the intermolecular charge transfer between 1,2,3-triazine and water is 0.0222e, 0.0261e and 0.0273e for the most stable 1：1, 1：2 and 1：3 complexes, respectively. The first singlet （n, π＊） vertical excitation energy of the monomer 1,2,3-triazine and the hydrogen-bonding complexes of 1,2,3-triazine-（H2O）n were investigated by time-dependent density functional theory.展开更多
The equilirium geometries of heteroatomic cluster Li3Al have been optimized with the energy gradient method using the double-zeta plus polarization (DZP) basis set.The vertical excited energies and the oscillator stre...The equilirium geometries of heteroatomic cluster Li3Al have been optimized with the energy gradient method using the double-zeta plus polarization (DZP) basis set.The vertical excited energies and the oscillator strengths have obtained from ab initio configuration interaction method. Transitions to 11B1, 21B1, 51A1 of AlLi3(C(2v)) and 11B2,21A1, 31B2, 31A1 of AlLi3(D3h→C2v) and 31B2, 11B2, 41A1 of B2Li2(C(2v)) and 11B(2u),21B(1u), 31B(3u) of Li2B2(D(2h)) have considerable values of oscillator.展开更多
文摘Density functional theory B3LYP method with 6-31＋＋G＊＊ basis was used to optimize the geometries of the ground states for 1,2,3-triazine-（H2O）n（n=1,2,3） complexes. All calculations indicate that the 1,2,3- triazine-water complexes in the ground states have strong hydrogen-bonding interaction, and the complex having a N… .H-O hydrogen bond and a chain of water molecules which is terminated by a O. … .H-C hydrogen bond is the most stable. The H-O stretching modes of complexes are red-shifted relative to that of the monomer. In addition, the Natural bond orbit （NBO） analysis indicates that the intermolecular charge transfer between 1,2,3-triazine and water is 0.0222e, 0.0261e and 0.0273e for the most stable 1：1, 1：2 and 1：3 complexes, respectively. The first singlet （n, π＊） vertical excitation energy of the monomer 1,2,3-triazine and the hydrogen-bonding complexes of 1,2,3-triazine-（H2O）n were investigated by time-dependent density functional theory.
文摘The equilirium geometries of heteroatomic cluster Li3Al have been optimized with the energy gradient method using the double-zeta plus polarization (DZP) basis set.The vertical excited energies and the oscillator strengths have obtained from ab initio configuration interaction method. Transitions to 11B1, 21B1, 51A1 of AlLi3(C(2v)) and 11B2,21A1, 31B2, 31A1 of AlLi3(D3h→C2v) and 31B2, 11B2, 41A1 of B2Li2(C(2v)) and 11B(2u),21B(1u), 31B(3u) of Li2B2(D(2h)) have considerable values of oscillator.
