中文摘要：

运用量子化学从头算方法研究了HNO与分子簇（HF）1≤n≤3形成的蓝移与红移氢键.在这些体系中,F…H—N都是蓝移氢键,重极化与重杂化和分子内超共轭导致了氢键的蓝移;所有的X…H—F（X=O,N,F）氢键都是红移的,分子间超共轭导致了氢键的红移.在多分子体系形成的氢键链中,分子间超共轭作用呈现规律性递变,它导致了氢键强度与频率位移的规律性变化,电子密度拓扑分析结果反映和支持了这种规律性变化.

英文摘要：

Quantum chemistry ab initio methods were applied to study the blue-and red-shifted H-bonds between HNO and （HF）1≤n≤3. In these systems, all of the F…H—N H-bonds were blue-shifted, and the blue shifts were caused by repolarization, rehybridization, and intramolecular hyperconjugation. All of the X…H—F （X=O, N, F） are red-shifted, and intermolecular hyperconjugation led to the red shifts. In these chains of H-bonds, the variations of intermolecular hyperconjugations, electron densities at the bond critical points （BCPs）, and strengths and frequency shifts of the H-bonds were correlated with each other by definite rules.