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Helium Nanodroplet Isolation Spectroscopy and ab Initio Calculations of HO 3 (O 2 ) n Clusters
Author(s) -
Liang Tao,
Raston Paul L.,
Douberly Gary E.
Publication year - 2013
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201200712
Subject(s) - van der waals force , solvation , chemistry , spectroscopy , ab initio quantum chemistry methods , ab initio , binding energy , superfluid helium 4 , helium , molecule , density functional theory , crystallography , atomic physics , computational chemistry , physics , organic chemistry , quantum mechanics
HO 3 (O 2 ) n clusters are formed by the sequential addition of the hydroxyl radical and O 2 molecules to superfluid helium nanodroplets. IR laser spectroscopy in the fundamental OH stretching region reveals the presence of several bands assigned to species as large as n =4. Detailed ab initio calculations are carried out for multiple isomers of cis ‐ and trans ‐HO 3 O 2 , corresponding to either hydrogen‐ or oxygen‐bonded van der Waals complexes. Comparisons to theory suggest that the structure of the HO 3 O 2 complex formed in helium droplets is a hydrogen‐bonded 4 A′ species consisting of a trans ‐HO 3 core. The computed binding energy of the complex is approximately 240 cm −1 . Despite the weak interaction between trans ‐HO 3 and O 2 , nonadditive redshifts of the OH stretching frequency are observed upon successive solvation by O 2 to form larger clusters with n >1.
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