Results 101 to 110 of about 616 (150)
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Theoretical study on the mechanism of OH + HCNO reaction
Theoretical Chemistry Accounts, 2007A detailed mechanistic study of the OH + HCNO reaction, in which the products Pi with i=1, 2, . . . ,7 are involved, is carried out by means of CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPVE computatio-nal method to determine a set of reasonable pathways.
Song Wang
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High resolution FIR spectra of DCNO and HCNO
Journal of Molecular Structure, 2000Abstract With a new method it was possible to generate DCNO in amounts practical for high resolution spectroscopy. DCNO is spectroscopically the most interesting isotopically substituted species of the quasilinear molecule fulminic acid, HCNO. Both DCNO and the parent isotopomer were reinvestigated in the far infrared region.
B P Winnewisser, M Winnewisser
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Radical reaction HCNO + 3NH: a mechanistic study
Theoretical Chemistry Accounts, 2009The complex triplet potential energy surface for the reaction of HCNO with NH is investigated at the G3B3 level using the B3LYP/6-311++G(d,p), and QCISD/6-311++G(d,p) geometries. Various possible isomerization and dissociation pathways are probed. The initial association between HCNO and NH is found to be carbon to nitrogen attack leading to HNCHNO 2a,
Xu-Ri Huang, Yan-Bo Sun, Hui-Ling Liu
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DISCOVERY OF FULMINIC ACID, HCNO, IN DARK CLOUDS
Astrophysical Journal, 2009 International audienceWe report on the first detection in space of fulminic acid, HCNO. This isomer of HNCO has been observed in three starless cores, B1, L1544, and L183, and in the low-mass star-forming region L1527 with a measured abundance ratio of ...
Núria Marcelino, José Cernicharo
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The mechanism research on the reaction HCNO + HO2: a theoretical investigation
Theoretical Chemistry Accounts, 2016The mechanism of reaction HCNO + HO2 is investigated by means of CCSD(T)/6-311 + G(d,p)//B3LYP/6-311 + G(d,p) method, in which Pi with the i = 1, 2, 3, …, 7 are involved, to determine a more reasonable pathway. Among four possible entrance patterns, the attack of oxygen to carbon is the most energetically feasible leading to complex a1.
Li Wang, Jinglai Zhang, Ci Chen
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Weak bands in the far-infrared spectrum of HCNO
Journal of Molecular Spectroscopy, 1976Abstract Several weak transitions in the far-infrared spectrum of H12C14N16O between the (0000v) levels with v = 2, 3, and 4 have been analyzed. Vibrational levels of improved accuracy have been calculated for both the (0000v) series (v ≦ 5) and the (0001v) series (v ≦ 3). For the latter, some inconsistencies in previous assignments have been removed.
F Winther
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Theoretical reactions of HCNO in the gas phase: A mini‐review
Vietnam Journal of ChemistryAbstractFulminic acid (HCNO) is an important intermediate in the NO re‐combustion process, which removes NOx from fossil fuel combustion. The reactions of HCNO with atoms, molecules, and free radicals in the gas phase have been studied using the DFT‐B3LYP method for structure optimization, while single‐point energies were calculated using the CCSD(T ...
Hue M T Nguyen, Trong Nghia Nguyen
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The Structure of Fulminic Acid, HCNO
Angewandte Chemie International Edition in English, 1966W. Beck, K. Feldl
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A kinetic issue in reburning: the fate of HCNO
Combustion and Flame, 2003Stephen Klippenstein +2 more
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Mechanism and kinetics for the reaction of fulminic acid, HCNO, with an amino radical, NH2
Combustion and Flame, 2018 The reaction of fulminic acid, HCNO, with NH2 radicals was studied using quantum chemical and theoretical kinetic methodologies. B3LYP/6-311++G(3df,2p) calculations combined with CCSD(T) energy calculations at the basis set limit reveal a complex ...
Luc Vereecken, Trong Nghia Nguyen
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