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INTERACTION OF HCL WITH WATER CLUSTERS - (H2O)(N)HCL, N=1-3

Abstract:

Ab initio MP2 equilibrium geometries of the clusters (H2O)mHCl, m = 1-3, and (H2O)n, n = 1-4, are reported. It is found that the clusters form hydrogen-bonded rings, with HCl acting as a proton donor. There is a significant increase in the HCl bond length as the cluster size increases, as well as a large red-shift in the HCl stretching frequency. The dissociation energy of HCl from (H2O)nHCl is appreciably larger for the trimer and tetramer than for the dimer, which is a consequence of cooper...

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Publication status:
Published

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Publisher copy:
10.1021/j100039a020

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Journal:
JOURNAL OF PHYSICAL CHEMISTRY
Volume:
99
Issue:
39
Pages:
14323-14333
Publication date:
1995-09-28
DOI:
EISSN:
1541-5740
ISSN:
0022-3654
URN:
uuid:5ab83ae5-510c-4068-8cf0-99f5325e0ebf
Source identifiers:
52980
Local pid:
pubs:52980
Language:
English

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