Journal ArticleDOI
The CHNO Isomers
Joaquim Henrique Teles,Günther Maier,B. Andes Hess,Lawrence J. Schaad,Manfred Winnewisser,Brenda P. Winnewisser +5 more
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The recent isolation of iso-fulminic acid has opened the door for a comparative study of all the four possible CHNO isomers: isocyanic acid, cyanic acid, fulminic acids, and iso-minimic acid as mentioned in this paper.Abstract:
The recent isolation of isofulminic acid has opened the door for a comparative study of all the four possible CHNO isomers: isocyanic acid, cyanic acid, fulminic acid, and isofulminic acid. Their infrared spectra have been measured in an argon matrix at 13 K and are compared with the results of ab initio calculations.read more
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Toward subchemical accuracy in computational thermochemistry: focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers.
TL;DR: The internal consistency and convergence behavior of the data suggests accuracies of +/-0.2 kcal mol(-1) in these predictions, except perhaps in the HCNO case, and the need for CCSDTQ [full coupled cluster through quadruple excitations] computations to eliminate remaining uncertainties is apparent.
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Valorization of bio-glycerol: New catalytic materials for the synthesis of glycerol carbonate via glycerolysis of urea
TL;DR: In this article, the authors investigated the glycerolysis of urea and showed that γ-Zirconium phosphate shows a good activity as a catalyst as it affords 80% of conversion of glycerol under mild reaction conditions.
Journal ArticleDOI
Efficient calculation of rovibrational eigenstates of sequentially bonded four‐atom molecules
TL;DR: In this paper, the exact kinetic energy operator TVR in valence coordinates is used in a scheme of successive basis set contractions to calculate the rovibrational eigenstates (J≥0) of any sequentially bonded four-atom molecule.
Journal ArticleDOI
Characterization of the X̃ 1A’ state of isocyanic acid
TL;DR: In this article, the ground electronic state of HNCO has been investigated theoretically in a series of eight ab initio analyses involving qualitative features of the electronic structure, the barrier to linearity, the NH(3Σ−)+CO fragmentation energy, the H-NCO bond dissociation energy, fundamental vibrational frequencies and anharmonic force fields, the rovibrational spectrum of DNCO, and the precise Re structure of isocyanic acid.
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Simultaneous hydrogenation and UV-photolysis experiments of NO in CO-rich interstellar ice analogues; linking HNCO, OCN−, NH2CHO, and NH2OH
TL;DR: In this paper, the authors simulate the chemistry on icy dust grains as typical for the 'CO freeze-out stage' in dark molecular clouds and demonstrate the formation of molecules containing both carbon and nitrogen atoms, starting with NO in CO-, H2CO-, and CH3OH-rich ices at 13 K.
References
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Journal ArticleDOI
Zur Quantentheorie der Molekeln
Max Born,Werner Heisenberg +1 more
TL;DR: In der Anwendung der Quantentheorie auf die Molekeln kann man folgende Entwicklungsstufen unterscheiden: Das erste Stadium1) ersetzt die zweiatomige Molekel durch das Hantelmodell, das als einfacher „Rotator“ behandelt wird as discussed by the authors.
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Ground‐State Vibrational Energy Levels of Polyatomic Transient Molecules
TL;DR: In this paper, the experimentally determined ground-state vibrational energy levels of approximately 480 covalently bonded transient molecules possessing from 3 to 16 atoms are tabulated, together with references to the pertinent literature.
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The estimation of equilibrium molecular structures from zero-point rotational constants
TL;DR: In this paper, the mass dependence (r m) method was used to estimate the equilibrium structure of a molecule from the zero-point rotational constants of several isotopes. But the main disadvantages of the r m method are that a large number of isotopic molecules may be necessary and that the above equation is not sufficiently accurate for hydrogen-deuterium isotope effects.