Interaction of the important species HNO and HFSO2 in the atmosphere:: Theoretical study of the N-H and S-H blue-shifted hydrogen bonds

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.