| Abstract
| - The IR spectra of H2O + NO, HDO + NO, and D2O + NO, isolated in solid neon at low temperature havebeen investigated. Concentration effects and detailed vibrational analysis of deuterated and partially deuteratedspecies allowed identification of three 1:1 HDO−NO species, two 1:1 D2O−NO species, and only one 1:1H2O−NO complex. From comparison between the experimental spectra and the results of DFT calculations,it appeared that two different types of weakly bound complexes between water and nitric oxide can be formedin a neon matrix. The first species is a 1:1 complex where bonding occurs between water hydrogen and nitricoxide nitrogen, in which OH−N and OD−N intermolecular bonds are engaged. For this complex onlyDOD−NO, HOD−NO, and DOH−NO isotopic species have been experimentally detected and no IR bandsof HOH−NO were observed. This result could be explained by the fact that the dissociation energy ofHOH−NO is lower than those of DOD−NO, HOD−NO and DOH−NO. For the second detected 1:1H2O−NO complex and its isotopic variants, the H2O−NO potential surface was explored systematically atthe B3LYP level, but no stable species corresponding to the complex could be calculated. The structure ofthe second observed 1:1 H2O−NO complex results from columbic attractions between water and nitric oxideand could be stabilized only in matrix, probably by interaction between NO, water and (Ne)n.
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