The Ionization and Dissociation of Formic Acid Monomer by Electron Impact

Mariner, Thomas; Bleakney, Walker

doi:10.1103/physrev.72.792

Cited by 30 publications

(9 citation statements)

References 23 publications

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“…Such isomerization is contrary to the interpretation used in this paper. An energy difference between cis and trans forms as low as even twice that suggested by Mariner and Bleakney (24) would contribute more to the entropy than present experimental and theoretical results can allow. The tables of Pitzer and Gwinn (29) for hindered rotation and tables of Planck-Einstein functions (21,37) were used.…”

Section: Statistical Calculationscontrasting

confidence: 43%

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Some Thermodynamic Properties of Formic Acid.

Waring¹

1952

Chem. Rev.

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Section: Statistical Calculationscontrasting

confidence: 43%

“…The heat of formation of the ideal gas dimer is calculated from the expression where AH) is obtained from equation 14, the a.-'s from equations 10, and the Pi s from atPt = 2.3 log Pi (24) where, as before, Pi is the pressure of the pure species i at unit fugacity.…”

Section: B Energies Of Formation Of Ideal Gas Dimermentioning

confidence: 99%

Some Thermodynamic Properties of Formic Acid.

Waring¹

1952

Chem. Rev.

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“…The molecular structure of the cis-isomer has been studied extensively by numerous researchers during the last several decades by employing microwave [30][31][32][33][34][35][36][37][38][39][40][41][42], electron diffractiop [43][44][45][46][47], and infrared [1.9-51] spectroscopy. The existence of trans-isomer in the vapor has been mentioned by Coop et at [52], Williams [49], and Bleakney [53]. Based quencies, of which four are for cis-isomers and two for trans-isomer.…”

Section: Monomermentioning

confidence: 99%

Ideal gas thermodynamic properties of methanoic and ethanoic acids

Chao

Zwolinski

1978

Journal of Physical and Chemical Reference Data

145

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The thermodynamic properties [HO -H~, (Go-H~) IT, (HO -H~)IT, SO, Cpo, llHr, IiGl o , and log KlJ for methanoic (formic) and ethanoic (acetic) acid monomers and dimers in the ideal gaseous state over the temperature range from 0 to 1500 K at 1 "atmhave been calculated by the statistical thermodynamic method using the most recent and reliable molecular and spectroscopic constants. The internal rotational contributions of -OR and -CHa rotors to the thermodynamic properties were evaluated based on internal rotation partition functions formed by summation of calculated internal rotation energy levels. On an assumption that the vapor contains only monomers and dimers, the thermodynamic properties for the monomer-dimer equilibrium mlYtIlTe of meth:moir. lind ethl'ITIoi('. lIeid" in idelll gll!':eOll!': !':tllte were derived. The Te!':ult!': are in agreement with available experimental data.

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“…The energetic electron-impact processes with molecules play a very important role in diverse naturally occurring and laboratory-produced phenomena. − A variety of processes, such as elastic scattering, electronic excitation, ionization, chemical dissociation, and electron capture can be induced by an electron–molecule collision. Especially, several inelastic-scattering-induced processes, including dissociative electron attachment (DEA), , dissociation ionization (DI), , and electron stimulated desorption (ESD), ,− are crucial to electron-enhanced (EE) surface reactions, which are facilitated by electronic excitations rather than thermal activation processes. For current microelectronic device applications, such EE reactions enable molecular and surface reactions at low temperatures, leading to dramatic reduction of the thermal budget for thin-film growth for back-end-of-line (BEOL) 3D integrated devices.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study on Electron-Induced Excitations of Atomic Layer Deposition Precursors: Inelastic Electron Wave Packet Scattering with Cobalt Tricarbonyl Nitrosyl Co(CO)₃NO Using Time-Dependent Density Functional Theory

Yao

Lee

Ceresoli³

et al. 2021

J. Phys. Chem. A

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A quantitative study on inelastic electron scattering with a molecule is of significant importance for understanding the essential mechanisms of electron-induced gas-phase and surface chemical reactions in their excited electronic states. A key issue to be addressed is the quantitatively detailed inelastic electron collision processes with a realistic molecular target, associated with electron excitation that leads to potential ionization and dissociation reactions of the molecule. Using the real-time time-dependent density functional theory (TDDFT) modeling, we present quantitative findings on the energy transfers and internal excitations for the low energy (up to 270 eV) electron wave packet impact with the molecular target cobalt tricarbonyl nitrosyl (CTN, Co(CO)3NO) that is used as a precursor in electron-enhanced atomic layer deposition (EE-ALD) growth of Co films. Our modeling shows the quantitative dependence of the wave packet sizes, target molecule orientations, and impact parameters on the energy transfer in this inelastic electron scattering process. It is found that the wave packet sizes have little effect on the overall profile of the internal multiple excited states, whereas different target orientations can cause significantly different internal excited states. To evaluate the quantitative prediction capability, the inelastic scattering cross-section of a hydrogen atom is calculated and compared with the experimental data, leading to a constant scaling factor over the whole energy range. The present study demonstrates the remarkable potential of TDDFT for simulating the inelastic electron scattering process, which provides critical information for future exploration of electronic excitations in a wide range of electron-induced chemical reactions in current technological applications.

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The Ionization and Dissociation of Formic Acid Monomer by Electron Impact

Cited by 30 publications

References 23 publications

Some Thermodynamic Properties of Formic Acid.

Some Thermodynamic Properties of Formic Acid.

Ideal gas thermodynamic properties of methanoic and ethanoic acids

First-Principles Study on Electron-Induced Excitations of Atomic Layer Deposition Precursors: Inelastic Electron Wave Packet Scattering with Cobalt Tricarbonyl Nitrosyl Co(CO)₃NO Using Time-Dependent Density Functional Theory

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The Ionization and Dissociation of Formic Acid Monomer by Electron Impact

Cited by 30 publications

References 23 publications

Some Thermodynamic Properties of Formic Acid.

Some Thermodynamic Properties of Formic Acid.

Ideal gas thermodynamic properties of methanoic and ethanoic acids

First-Principles Study on Electron-Induced Excitations of Atomic Layer Deposition Precursors: Inelastic Electron Wave Packet Scattering with Cobalt Tricarbonyl Nitrosyl Co(CO)3NO Using Time-Dependent Density Functional Theory

Contact Info

Product

Resources

About

First-Principles Study on Electron-Induced Excitations of Atomic Layer Deposition Precursors: Inelastic Electron Wave Packet Scattering with Cobalt Tricarbonyl Nitrosyl Co(CO)₃NO Using Time-Dependent Density Functional Theory