原子与分子物理学报2006，Vol.23Issue(6)：981-989,9.
HNO二聚体蓝移氢键的理论研究
Theoretical study of hydrogen bond blue-shift in the HNO dimer
摘要
Abstract
Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H...O blue-shifted hydrogen bond in the HNO dimer. The geometric structures, vibrational frequencies and interaction energies were calculated by both standard and CP-corrected methods. The topological and NBO analysis were investigated the origin of N-H bond blue shift. From the NBO analysis, the decrease in the σ*(N-H) is due to the significant electron density redistribution effect. The electron density redistribution effect, rehybridizative effect and the structure re-organization are contributed to the large blue shift of the N-H stretching frequency.关键词
蓝移氢键/原子在分子中拓扑学分析/自然键轨道分析/电子密度重排效应/结构重组Key words
Blue-shifted hydrogen bond/atoms in molecules topological analysis/natural bond orbital analysis/electron density redistribution/structure reorganization分类
化学化工引用本文复制引用
刘颖,刘文清,李海洋,杨(顒),程爽..HNO二聚体蓝移氢键的理论研究[J].原子与分子物理学报,2006,23(6):981-989,9.基金项目
中国科学院合肥物质科学研究院计算中心支持项目(0330405002) （0330405002）
