Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Wu, YJ | en_US |
dc.contributor.author | Lee, YP | en_US |
dc.date.accessioned | 2014-12-08T15:18:10Z | - |
dc.date.available | 2014-12-08T15:18:10Z | - |
dc.date.issued | 2005-11-01 | en_US |
dc.identifier.issn | 0021-9606 | en_US |
dc.identifier.uri | http://dx.doi.org/10.1063/1.2062267 | en_US |
dc.identifier.uri | http://hdl.handle.net/11536/13132 | - |
dc.description.abstract | Irradiation of a Ne matrix sample containing NO and CO near 4 K with an ArF excimer laser at 193 nm yielded new lines at 2045.1 and 968.0 cm(-1) that were depleted upon secondary photolysis at 308 nm. These lines are assigned to C=O stretching and mixed stretching modes of ONCO, based on results of N-15-, C-13-, and O-18-isotopic experiments and quantum-chemical calculations. These calculations using density-functional theory (B3LYP and PW91PW91/aug-cc-pVTZ) predict five stable isomers of NCO2: ONCO, NCOO, N-cyc-CO2, CNOO, and cyc-CNOO, listed in order of increasing energy. According to B3LYP calculations, ONCO has a trans configuration, with bond angles of angle ONC congruent to 136.3 degrees and angle NOC congruent to 160.7 degrees. Calculated vibrational wave numbers, IR intensities, N-15-, C-13-, and O-18-isotopic shifts for ONCO agree satisfactorily with experimental results. ONCO was formed from reaction of CO with NO in its excited state. (c) 2005 American Institute of Physics.Irradiation of a Ne matrix sample containing NO and CO near 4 K with an ArF excimer laser at 193 nm yielded new lines at 2045.1 and 968.0 cm(-1) that were depleted upon secondary photolysis at 308 nm. These lines are assigned to C = O stretching and mixed stretching modes of ONCO, based on results of N-15-, C-13-, and O-18-isotopic experiments and quantum-chemical calculations. These calculations using density-functional theory (B3LYP and PW91PW91/aug-cc-pVTZ) predict five stable isomers of NCO2: ONCO, NCOO, N-cyc-CO2, CNOO, and cyc-CNOO, listed in order of increasing energy. According to B3LYP calculations, ONCO has a trans configuration, with bond angles of > ONC congruent to 136.3 degrees and > NOC congruent to 160.7 degrees. Calculated vibrational wave numbers, IR intensities, N-15-, C-13-, and O-18-isotopic shifts for ONCO agree satisfactorily with experimental results. ONCO was formed from reaction of CO with NO in its excited state. | en_US |
dc.language.iso | en_US | en_US |
dc.title | Isomers of NCO2: IR-absorption spectra of ONCO in solid Ne | en_US |
dc.type | Article | en_US |
dc.identifier.doi | 10.1063/1.2062267 | en_US |
dc.identifier.journal | JOURNAL OF CHEMICAL PHYSICS | en_US |
dc.citation.volume | 123 | en_US |
dc.citation.issue | 17 | en_US |
dc.citation.epage | en_US | |
dc.contributor.department | 應用化學系 | zh_TW |
dc.contributor.department | 應用化學系分子科學碩博班 | zh_TW |
dc.contributor.department | Department of Applied Chemistry | en_US |
dc.contributor.department | Institute of Molecular science | en_US |
dc.identifier.wosnumber | WOS:000233014300013 | - |
dc.citation.woscount | 2 | - |
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