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• W2005218631 abstract "Abstract In this study, we apply UCCSD/6‐31++G** to investigate the ability of an OH radical acting as a hydrogen bond acceptor with HF, HCl, and H 2 O (HO…HX; XF, Cl, OH) or as a hydrogen bond donor with H 2 O and H 2 S (OH…XH 2 ; XO and S). We also replace OH with H 2 O and make a fair comparison between them. Additionally, the counterpoise method (CP) has been used to examine the effect of basis set superposition error (BSSE). Our results reveal that OH is a stronger hydrogen bond donor but a weaker hydrogen bond acceptor than H 2 O. This conclusion is independent of the correction for BSSE and can be rationalized by the NBO analysis, the results of which indicate that OH radical has a lower n O and σ* O–H in energy than that of H 2 O. © 2007 Wiley Periodicals, Inc. J Comput Chem 2007" @default.
• W2005218631 created "2016-06-24" @default.
• W2005218631 creator A5032004836 @default.
• W2005218631 creator A5071523128 @default.
• W2005218631 date "2007-03-06" @default.
• W2005218631 modified "2023-09-30" @default.
• W2005218631 title "Can an OH radical form a strong hydrogen bond? A theoretical comparison with H₂O" @default.
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• W2005218631 doi "https://doi.org/10.1002/jcc.20638" @default.
• W2005218631 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17342703" @default.
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