Reply to comment on: Born–Oppenheimer breakdown in the ground state of carbon monoxide: A direct reduction of spectroscopic line positions to analytical radial Hamiltonian operators

1993 ◽  
Vol 71 (3-4) ◽  
pp. 177-177 ◽  
Author(s):  
John A. Coxon ◽  
Photos G. Hajigeorgiou
Keyword(s):  
Carbon Monoxide ◽  
Ground State ◽  
Direct Reduction ◽  
Hamiltonian Operators ◽  
Line Positions

Born–Oppenheimer breakdown in the ground state of carbon monoxide: A direct reduction of spectroscopic line positions to analytical radial Hamiltonian operators

1992 ◽  
Vol 70 (1) ◽  
pp. 40-54 ◽  
Author(s):  
John A. Coxon ◽  
Photos G. Hajigeorgiou
Keyword(s):  
Carbon Monoxide ◽  
Ground State ◽  
Direct Reduction ◽  
Direct Determination ◽  
Quantum Mechanical ◽  
Rotational Line ◽  
Molecular Constants ◽  
Full Account ◽  
Radial Wave ◽  
Line Positions

A collection of 10 866 of the most precise ground-state (X1Σ+) vibration–rotational and pure rotational line positions of four carbon monoxide isptopomers (12C16O, 12C18O, 13C16O, and 13C18O) is employed simultaneously in a direct determination of the radial Hamiltonian operator in compact analytical form. The 22-parameter isotopically self-consistent operator takes full account of the Born–Oppenheimer breakdown and its quantum-mechanical eigenvalues represent all the available spectroscopic line positions of CO isotopomers to within the experimental uncertainties. Rayleigh–Schrödinger perturbation theory is employed to calculate quantum-mechanical molecular constants of rotation (Bν – Mν) for nine common isotopomeric forms of CO. Together with the quantum-mechanical vibrational eigenvalues these are fully consistent with the exact eigenvalues obtained by direct solution of the radial wave equation. The set of constants is expected to provide an accurate prediction of line positions of CO isotopomers that have not yet been experimentally observed.

scholarly journals Photochemical reactions in the fluorite region II─Photochemical decomposition of formaldehyde vapour

1937 ◽  
Vol 163 (913) ◽  
pp. 221-227 ◽  
Keyword(s):  
Carbon Monoxide ◽  
Absorption Spectrum ◽  
Ground State ◽  
Wave Length ◽  
Ultra Violet ◽  
Photochemical Reactions ◽  
Photochemical Decomposition ◽  
The Subject ◽  
Region Ii ◽  
Formaldehyde Vapour

The photochemical decomposition of formaldehyde in the near ultra­-violet has been the subject of several investigations. It is known (Norrish and Kirkbride 1932) that the products are chiefly carbon monoxide and hydrogen, and that neither the composition of the products nor the quantum yield depends appreciably on wave-length. Recently Price (1935) has investigated the far ultra-violet absorption spectrum of formaldehyde. The first band observed in this region occurs at about 1745 A and is very diffuse, whereas the first bands in acetaldehyde (Price 1935) and acetone (Noyes, Duncan and Manning 1934) occur at longer wave-lengths and are relatively much sharper. Price ascribes this diffuseness to a predissociation resulting from the interaction of the upper state in formaldehyde with the ground state and assumes that the primary dissociation at about 1745 A should be CH 2 O → hv 1745 A CH 2 + O.

The ground state wavefunction of carbon monoxide far from equilibrium

1988 ◽  
Vol 143 (3) ◽  
pp. 299-304 ◽  
Author(s):  
Umpei Nagashima ◽  
Shigeyoshi Yamamoto
Keyword(s):  
Carbon Monoxide ◽  
Ground State ◽  
Ground State Wavefunction ◽  
Far From Equilibrium

Collisional deactivation of singlet methylene in the photolysis of ketene

1969 ◽  
Vol 47 (18) ◽  
pp. 3345-3353 ◽  
Author(s):  
R. A. Cox ◽  
K. F. Preston
Keyword(s):  
Carbon Monoxide ◽  
Quantum Yield ◽  
Ground State ◽  
Inert Gases ◽  
Inert Gas ◽  
Quantum Yields ◽  
Electronic Relaxation ◽  
Excited Singlet ◽  
State Formula ◽  
Singlet Methylene

An investigation has been made into the effect of inert gas additions on product quantum yields for the photolysis at 2800 and 2490 Å of mixtures of ketene and oxygen and for the photolysis at 2800 Å of mixtures of ketene and carbon monoxide. Concentration ratios of O2 (or CO) to CH2CO were chosen so that the reaction of CH2(3Σg−) with CH2CO could be ignored and C2H4 formation could be attributed entirely to the reaction[Formula: see text]Quenching of the C2H4 quantum yield by inert gases was interpreted in terms of collisional deactivation of CH2(1A1) to the ground state[Formula: see text]and rate constant ratios k2/k1 have been determined for a number of gases: He (0.018), Ar (0.014), Kr (0.033), Xe (0.074), N2 (0.052), N2O (0.10), CF4 (0.047), C2F6 (0.11), and SF6 (0.045). It has been assumed that collision-induced intersystem crossover in excited singlet ketene makes an insignificant contribution to the observed quenching effects, but it has not been possible to verify this assumption experimentally. The mechanism of collision-induced electronic relaxation of singlet methylene is discussed in the light of the results.

Influence of ground-state geometry on carbon monoxide x-ray emission spectral profiles

1998 ◽  
Vol 31 (16) ◽  
pp. 3513-3525 ◽  
Author(s):  
Feng Wang ◽  
Frank P Larkins
Keyword(s):  
Carbon Monoxide ◽  
Ground State ◽  
X Ray ◽  
Spectral Profiles ◽  
Ground State Geometry

scholarly journals Analysis of Energy Consumption of the Reduction of Fe2O3 by Hydrogen and Carbon Monoxide Mixtures

Energies ◽  
2020 ◽  
Vol 13 (8) ◽  
pp. 1986
Author(s):  
Guanyong Sun ◽  
Bin Li ◽  
Wensheng Yang ◽  
Jing Guo ◽  
Hanjie Guo
Keyword(s):  
Carbon Monoxide ◽  
Energy Consumption ◽  
Total Energy ◽  
Hydrogen Concentration ◽  
Direct Reduction ◽  
Equilibrium Composition ◽  
Production Costs ◽  
Utilization Rate ◽  
Total Energy Consumption ◽  
Energy Principle

Energy consumption is directly related to the energy supply and production costs of gas-based direct reduction ironmaking, which is an effective choice to reduce the energy consumption of iron making. In this paper, the minimum Gibbs free energy principle was used to calculate the equilibrium composition under the conditions of reduction gas consisting of hydrogen and carbon monoxide (hydrogen concentration of 0–100%, reduction gas amount of 0–6.0 mol, reduction temperature of 790–1100 °C, and 0.5 mol Fe2O3). According to the enthalpy change, a simplified energy consumption model of a gas-based direct reduction ironmaking process was established, and the energy consumption per mole of metallic iron produced was calculated in detail. The following conclusions were drawn: at the stage when the reduction reaction occurred, the utilization rate of hydrogen or carbon monoxide remained unchanged with the increase in the amount of reduction gas or the increase in the hydrogen concentration of initial gas. The direct energy consumption increased with the increase in the hydrogen concentration at 790–980 °C and the opposite was true at 980–1100 °C. At 790–980 °C, the total energy consumption per ton of iron was greater than 0 and increased with the increase in initial hydrogen concentration from 40% to 100%, and it was less than 0 and increased with the increase in initial hydrogen concentration from 0% to 30%. It was possible to achieve zero total energy consumption with a hydrogen concentration of 30% and a 973 °C reduction.

scholarly journals Erratum: Ground state structure of high-energy-density polymeric carbon monoxide [Phys. Rev. B 95 , 144102 (2017)]

2018 ◽  
Vol 97 (1) ◽  
Author(s):  
Kang Xia ◽  
Jian Sun ◽  
Chris J. Pickard ◽  
Dennis D. Klug ◽  
Richard J. Needs
Keyword(s):  
Carbon Monoxide ◽  
Energy Density ◽  
Ground State ◽  
High Energy ◽  
High Energy Density ◽  
Ground State Structure ◽  
State Structure ◽  
Polymeric Carbon

Semi-empirical ground-state potential of carbon monoxide with physical behavior in the limits of small and large inter-atomic separations

2018 ◽  
Vol 217 ◽  
pp. 262-273 ◽  
Author(s):  
Vladimir V. Meshkov ◽  
Andrey V. Stolyarov ◽  
Aleksander Yu. Ermilov ◽  
Emile S. Medvedev ◽  
Vladimir G. Ushakov ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Ground State ◽  
Physical Behavior ◽  
Empirical Ground ◽  
State Potential ◽  
Semi Empirical
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