Accurate ab initio potential of CO(X1Σ+) at low cost via correlation scaling and extrapolation method

Resonant vibrational and rotation-vibration excitation cross sections for electron-CO scattering are calculated in the 0-10 eV energy range for all 81 vibrational states of CO, assuming that the excitation occur via the 2 Π shape resonance. Static exchange plus polarization calculations performed using the R-matrix method are used to estimate resonance positions and widths as functions of internuclear separation. The effects of nuclear motion are considered using a local complex potential model. Good agreement is obtained with available experimental data on excitation from the vibrational ground state. Excitation rates and cross sections are provided as a functions of the initial CO vibrational state for all ground state vibrational levels.a v.laporta@ucl.ac.uk

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“…This work Theory [32] Exp. [33] This work Theory [ the solution of the nuclear wave equation of the negative ion, with total energy E = i + v i ,…”

Section: Co(xmentioning

confidence: 90%

Electron-impact resonant vibration excitation cross sections and rate coefficients for carbon monoxide

Laporta

Cassidy

Tennyson

et al. 2012

Plasma Sources Sci. Technol.

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“…Isolated CO (X 1 S + ) has been extensively studied both experimentally and theoretically (see for instance ref. [14][15][16][17]. The interaction of CO with rare-gas atoms has also been the subject of numerous theoretical studies.…”

Section: Introductionmentioning

confidence: 99%

Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices

Mahjoubi

Benoit

Jaı̈dane

et al. 2015

Phys. Chem. Chem. Phys.

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Through benchmark studies, we explore the performance of PBE density functional theory, with and without Grimme's dispersion correction (DFT-D3), in predicting spectroscopic properties for molecules interacting with rare gas matrices. Here, a periodic-dispersion corrected model of matrix embedding is used for the first time. We use PBE-D3 to determine the equilibrium structures and harmonic vibrational frequencies of carbon monoxide in interaction with small Ar clusters (CO-Arn, n = 1, 2, 3), with an Ar surface and embedded in an Ar matrix. Our results show a converging trend for both the vibrational frequencies and binding energies when going from the gas-phase to a fully periodic approach describing CO embedding in Ar. This trend is explained in terms of solvation effects, as CO is expected to alter the structure of the Ar matrix. Due to a competition between CO-Ar interactions and Ar-Ar interactions, perturbations caused by the presence of CO are found to extend over several Å in the matrix. Accordingly, it is mandatory to fully relax rare gas matrices when studying their interaction with embedded molecules. Moreover, we show that the binding energy per Ar is almost constant (∼-130 cm(-1) atom(-1)) regardless of the environment of the CO molecule. Finally, we show that the concentration of the solute into the cold matrix influences the spectroscopic parameters of molecules embedded into cold matrices. We suggest hence that several cautions should be taken before comparing these parameters to gas phase measurements and to theoretical data of isolated species.

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“…That molecule is of practical interest in plasma science as a product of CO 2 decomposition and also in aerothermodynamics in Mars entry problems. The PEC used was according to Liu et al, transformed into atomic units and shifted so that the minimum of the curve has energy equals zero. where D e = 0.4113827 a.u., r e = 2.13955 a.u., a 1 = 2.20355 a.u., a 2 = 0.962467 a.u., and a 3 = 0.408807 a.u.…”

Section: Classical Vibrational Partition Function With Quantum Correc...mentioning

confidence: 99%

Vibrational Partition Function for the Multitemperature Theories of High-Temperature Flows of Gases and Plasmas

Buchowiecki

2020

J. Phys. Chem. A

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The vibrational partition function is calculated using the classical method of integration over the whole phase space. The calculations were done for the ground electronic state of a carbon monoxide molecule. The main focus is on temperature in the range 5000–20 000 K, which is common in hypersonic flows of gases and plasmas. The method presented here, because of the exclusion of the noninteracting part of canonical partition function according to the ideas of T.L. Hill, is applicable at temperatures of tens of thousands of Kelvins, where the standard expression for the vibrational partition function fails. At lower temperatures (here 1000–6000 K), the correct quantum results can be obtained with the help of Wigner–Kirkwood expansion. The influence of vibrations on the rotational partition function by bond-length elongation is examined, and the results are compared with the exact ro-vibrational partition function.

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Accurate ab initio potential of CO(X1Σ+) at low cost via correlation scaling and extrapolation method

Cited by 11 publications

References 27 publications

Electron-impact resonant vibration excitation cross sections and rate coefficients for carbon monoxide

Electron-impact resonant vibration excitation cross sections and rate coefficients for carbon monoxide

Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices

Vibrational Partition Function for the Multitemperature Theories of High-Temperature Flows of Gases and Plasmas

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