Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H center dot center dot center dot O and S-H center dot center dot center dot O blue-shifted H-bonds in the HNO center dot center dot center dot HFSO2 complex. The geometric structures, vibrational frequencies, and interaction energies were calculated by both standard and CP-corrected methods. Natural bond orbital (NBO) analysis was used to investigate the origin of blue-shifted H-bonds, showing that the decrease in the sigma*(N-H) and sigma*(S-H) is due to the electron density redistribution effect. The structure reorganization effect on the blue-shifted hydrogen bonds was discussed in detail. (c) 2006 Wiley Periodicals, Inc.
1.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Key Lab Environm Opt & Technol, Hefei 230031, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
Recommended Citation:
Liu, Ying,Liu, Wenqing,Li, Haiyang,et al. Interaction of the important species HNO and HFSO2 in the atmosphere: Theoretical study of the N-H and S-H blue-shifted hydrogen bonds[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2007,107(2):396-402.
