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Theoretical characterization of hydrogen pentoxide, H 2 O 5
Author(s) -
Denis Pablo A.
Publication year - 2013
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.24432
Subject(s) - isotopologue , valence (chemistry) , anharmonicity , deuterium , chemistry , density functional theory , hydrogen , adiabatic process , raman spectroscopy , spectral line , basis set , potential energy , atomic physics , computational chemistry , thermodynamics , physics , molecule , quantum mechanics , organic chemistry
Following our investigations on hydrogen polyoxides, herein we employed coupled cluster theory in conjunction with Dunning's correlation consistent basis sets and density functional theory to study HH (H 2 O 5 ). The infrared spectra of H 2 O 5 and its three deuterated isotopologues, as well as those of the five single‐substituted 18 O isotopologues are discussed in detail. Internal valence coordinates were employed to classify the vibrational modes. The Raman activity is reported to help in the identification of hydrogen pentoxide. The suggested enthalpy of formation is Δ H f,298 ° (HOOOOH) = 1.4 ± 1.5 kcal/mol. This value includes corrections for relativistic and core‐valence effects as well as anharmonic corrections to Zero‐point energy corrections. © 2013 Wiley Periodicals, Inc.