Matrix isolation and theoretical studies of ONNO: Assignment of a new combination band and density functional calculations

Infrared Spectroscopy and Structure of (NO)n Clusters

“…25 While there is no doubt that singlet cis-ONNO is the most stable dimer configuration, theoretical studies also indicate that triplet cis-ONNO and singlet trans-ONNO are weakly stable relative to monomers. 16,26 Although the dimer has been studied extensively theoretically and experimentally, we found no evidence of any previous experimental studies on trimers or larger (NO) n clusters; however, a recent computational study 25 predicted a stable tetramer with a calculated binding energy (relative to two dimers) of D e = 889 cm −1 .…”

“…On the other hand, the vibrational bands of trans- ONNO, cis- ONON, and trans- ONON were assigned in the infrared spectra of NO molecules trapped in cryogenic matrices. − Because of the weak binding, accurate computations of dimer properties pose a significant challenge for quantum chemists. − However, a recent study of the cis -ONNO dimer utilizing multireference second-order perturbation theory (MRMP2) and complete basis set (CBS) extrapolations obtained a binding energy ( D 0 = 825 cm –1 ) and geometry in excellent agreement with experimental results . While there is no doubt that singlet cis -ONNO is the most stable dimer configuration, theoretical studies also indicate that triplet cis -ONNO and singlet trans -ONNO are weakly stable relative to monomers. , Although the dimer has been studied extensively theoretically and experimentally, we found no evidence of any previous experimental studies on trimers or larger (NO) n clusters; however, a recent computational study predicted a stable tetramer with a calculated binding energy (relative to two dimers) of D e = 889 cm –1 .…”

“…(NO) 2 dimers have been extensively studied previously both experimentally ,,,,,,− ,,,− ,− and theoretically. − , Different studies agree that the most stable configuration corresponds to the 1 A 1 state of the C 2v cis- ONNO dimer with N–N–O angle of about 98°. Binding energies, D 0 , of 696, 640, and 801 cm –1 were previously measured for the cis -ONNO dimer.…”

Efficient surface formation route of interstellar hydroxylamine through NO hydrogenation. I. The submonolayer regime on interstellar relevant substrates

“…Figure 2(b) shows a RAIR spectrum of a similar experiment performed on amorphous silicate: about one monolayer of NO is deposited on the silicate substrate at 10 K. The lower IR spectrum (solid line) shows the two most intense absorption bands of cis-(NO) 2 dimers due to the N = O asymmetric stretch ν 5 and the N = O symmetric stretch ν 1 , observed at 1774 and 1865 cm −1 , respectively, 30 after deposition of NO. The upper spectrum (dotted line) shows that cis-(NO) 2 bands have disappeared after the NO layer has been exposed to 3 EML of H atoms.…”

NO adsorption and reaction on single crystal rutile TiO2(110) surfaces studied using UHV–FTIRS

“…5,6 Theoretical calculations on gas phase and adsorbed (NO) 2 dimer formation have also been performed. [7][8][9] In the (NO) 2 dimer formation, the 2p* orbitals with the unpaired electrons overlap, forming a weak s bond. All these give rise to a complicated coordination chemistry of NO on surfaces.…”