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Interaction of the important species HNO and HFSO 2 in the atmosphere: Theoretical study of the NH and SH blue‐shifted hydrogen bonds
Author(s) -
Liu Ying,
Liu Wenqing,
Li Haiyang,
Yang Yong,
Cheng Shuang
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21077
Subject(s) - natural bond orbital , chemistry , ab initio , hydrogen bond , density functional theory , redistribution (election) , molecular orbital , computational chemistry , electron density , crystallography , electron , molecule , physics , organic chemistry , quantum mechanics , politics , political science , law
Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the NH…O and SH…O blue‐shifted H‐bonds in the HNO…HFSO 2 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 σ*(NH) and σ*(SH) is due to the electron density redistribution effect. The structure reorganization effect on the blue‐shifted hydrogen bonds was discussed in detail. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007