One-proton and multiproton hydrogen bonds between ammonium ions and hydrogen fluoride
Keyword(s):
The One
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Extensive abinitio molecular orbital calculations are reported for the hydrogen bonded complexes of the formula [Formula: see text] and, [Formula: see text] where m = 0, 1, 2, and 3. The one-proton ("linear") hydrogen bonded complexes of the ammonium ions and hydrogen fluoride are predicted to be more stable by about 1 or 2 kcal/mol than the two- and three-proton ("bent") complexes. Several systematic trends and a number of differences between the neutral and protonated series of complexes are observed. The basis set dependence of the results, basis set superposition errors and electron correlation effects are discussed.
2010 ◽
Vol 128
(4-6)
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pp. 555-561
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1991 ◽
Vol 87
(19)
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pp. 3207
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1993 ◽
Vol 48
(1-2)
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pp. 127-133
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Keyword(s):
1991 ◽
pp. 1255
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2003 ◽
Vol 101
(13)
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pp. 2073-2081
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1982 ◽
Vol 89
(6)
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pp. 497-500
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1981 ◽
Vol 79
(1)
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pp. 39-42
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