Results 121 to 130 of about 616 (150)
Some of the next articles are maybe not open access.
Infrared bands of the HCNO molecule
Journal of Molecular Spectroscopy, 1974Abstract Several vibration rotation bands of the H 12 C 14 N 16 O molecule have been studied by using high resolution vacuum grating infrared spectrographs. A linear molecular model has been used in establishing the vibrational assignments and evaluating the molecular constants. A value of 224.101 cm −1 has been determined for the band center of the
E.L. Ferretti, K. Narahari Rao
openaire +1 more source
Theoretical Study on the Mechanism of the NCO + HCNO Reaction
The Journal of Physical Chemistry A, 2007The complex doublet potential surface of the NCO + HCNO reaction has been investigated at the QCISD(T)/6-311g(d,p)//UB3LYP/6-31G(d,p) level. We have found 29 isomers on the potential surface, which are connected by 38 transition states. The single-point energy calculations are performed at the high-level QCISD(T)/6-311G(d,p) for more accurate energy ...
Bu-Tong, Li +3 more
openaire +2 more sources
Theoretical study of the O(3P) + HCNO reaction
Chemical Physics Letters, 2008Abstract The potential energy surface for the reaction of O(3P) with HCNO (fulminic acid) has been studied using ab initio methods. Critical points were optimized at the DFT-B3LYP/6-311++G(d,p) level of theory, combined with single point energy calculations at the CCSD(T)/6-311++G(d,p) level. Two key critical points were re-optimized at the CCSD(T)/6-
Wenhui Feng, John F. Hershberger
openaire +1 more source
Theoretical study of reaction mechanism for NCO + HCNO
Chemical Physics Letters, 2007Abstract A detailed quantum chemical study is performed on the mechanism of the NCO + HCNO reaction, which has never been studied by theory. The potential energy surface for this reaction is characterized at the B3LYP/6-311++G(d,p) level of theory, combined with high-level CBS-QB3 single point energy calculation.
Weichao Zhang, Benni Du, Changjun Feng
openaire +1 more source
The configurations, electronic and spin of FeO-adsorbed HCNO
International Journal of Modern Physics B, 2019The configurations, electronic and spin of the FeO–HCNO clusters are calculated at the PW91 level. The results show that the Fe atom of FeO molecule prefers to interact with the O and N atoms of HCNO molecule and the corresponding FeO–HCNO cluster possesses highest kinetic stability. For this lowest-energy FeO–HCNO clusters, the 2p3d orbitals of O and
Zhi Li, Zhen Zhao, Tong-tong Shi
openaire +1 more source
Synthesis, Spectroscopy and Structure of the Parent Furoxan (HCNO)2
The Journal of Physical Chemistry A, 2008The parent furoxan (1,2,5-oxadiazole 2-oxide), synthesized from glyoxime and NO(2)(g), has been investigated in the gas phase for the first time by mid-infrared and He I photoelectron spectroscopy, and in the liquid phase by Raman spectroscopy. The ground-state geometry has been obtained from quantum-chemical calculations at the B3LYP, MPn (n = 2-4 ...
Tibor, Pasinszki +3 more
openaire +2 more sources
Quantification of the 248 nm Photolysis Products of HCNO (Fulminic Acid)
The Journal of Physical Chemistry A, 2014IR diode laser spectroscopy was used to detect the products of HCNO (fulminic acid) photolysis at 248 nm. Five product channels are energetically possible at this photolysis wavelength: O + HCN, H + (NCO), CN + OH, CO + NH, and HNCO. In some experiments, isotopically labeled (18)O2, (15)N(18)O and C2D6 reagents were included into the photolysis mixture
Wenhui, Feng, John F, Hershberger
openaire +2 more sources
Calculations on the complex mechanism of the HCNO + OH reaction
Chemical Physics Letters, 2014Abstract Complex reaction mechanism of HCNO + OH were investigated at the CCSD(T)/6-311++G(3df,2p)//B3LYP/6-311++G(3df,2p) level. The results show that this reaction has four main entrance channels. From initial adducts sixteen different pathways lead to products.
Hue Minh Thi Nguyen, Trong Nghia Nguyen
openaire +1 more source
The ultraviolet absorption spectrum of HCNO in the gas phase
Journal of Molecular Spectroscopy, 1972Abstract A gas-phase absorption spectrum of fulminic acid (HCNO and DCNO) has been observed between 2440 and 2850 A. The spectrum consists of a single progression of headless bands separated by about 345 cm −1 . Although no discrete rotational structure could be detected, the spectrum is interpreted in terms of a transition from the linear (or nearly
W.David Sheasley, C.Weldon Mathews
openaire +1 more source
A theoretical consideration of the quasi-bent nature of the HCNO molecule
Journal of Molecular Spectroscopy, 1982Abstract Ab initio molecular orbital calculations with large basis sets and with incorporation of electron correlation have been used to study the structure of the HCNO molecule with particular emphasis on its quasi-bent nature. The potential function for HCN bending is found to be extremely flat and, in agreement with previous theoretical ...
Leslie Farnell, Ross H. Nobes, Leo Radom
openaire +1 more source