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Thermochemistry of SinOx(OH)y Vapor Species from Quantum Chemical Calculations

https://doi.org/10.1021/acs.jpca.3c05511

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Investigation of Inorganic Systems at High Temperature by Mass Spectrometry

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An examination of the Brueckner condition for the selection of molecular orbitals in correlated wavefunctions

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The effect of H2O gas on volatilities of planet-forming major elements: I. Experimental determination of thermodynamic properties of Ca-, Al-, and Si-hydroxide gas molecules and its application to the solar nebula

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Oxygen exchange between silica and high pressure steam

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Identification of volatile metal hydroxides with free jet expansion sampling mass spectrometry

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Thermodynamic properties of H4SiO4 in the ideal gas state as evaluated from experimental data

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Thermodynamics of Si(OH)4 in the vapor phase of water: Henry’s and vapor–liquid distribution constants, fugacity and cross virial coefficients

inferredcites →https://doi.org/10.1016/j.jct.2005.02.001openalex-snapshot

Thermodynamics of gas phase species in the Si–O–H system

inferredcites →https://doi.org/10.1016/s0009-2614(89)87395-6openalex-snapshot

A fifth-order perturbation comparison of electron correlation theories

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FactSage thermochemical software and databases

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Thermo-Calc & DICTRA, computational tools for materials science

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Use of Improved Orbitals for CCSD(T) Calculations for Predicting Heats of Formation of Group IV and Group VI Metal Oxide Monomers and Dimers and UCl6

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Computational Chemistry Derivation of Cr, Mn, and La Hydroxide and Oxyhydroxide Thermodynamics

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Computational and Experimental Study of Thermodynamics of the Reaction of Titania and Water at High Temperatures

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Thermodynamic Modeling of the Solubility of Quartz in Water up to High Temperatures and Pressures

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Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives

inferredcites →https://doi.org/10.1021/j100041a052openalex-snapshot

Theoretical Study of the Thermochemistry of Molecules in the Si-O-H System

inferredcites →https://doi.org/10.1021/j100096a001openalex-snapshot

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

inferredcites →https://doi.org/10.1021/j100133a014openalex-snapshot

Heats of formation of silicon hydride oxide (SiHnO and SiHnO2) calculated by ab initio molecular orbital methods at the G-2 level of theory

inferredcites →https://doi.org/10.1021/j150508a025openalex-snapshot

Chemical Nature of Silica Carried by Steam

inferredcites →https://doi.org/10.1021/jp905494sopenalex-snapshot

First-Principles Thermochemistry for Silicon Species in the Decomposition of Tetraethoxysilane

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Melting of a dry peridotite KLB‐1 up to 14 GPa: Implications on the Origin of peridotitic upper mantle

inferredcites →https://doi.org/10.1038/135397b0openalex-snapshot

Oxidation of Silane

inferredcites →https://doi.org/10.1063/1.1515314openalex-snapshot

The generalized Douglas–Kroll transformation

inferredcites →https://doi.org/10.1063/1.1520138openalex-snapshot

Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited

inferredcites →https://doi.org/10.1063/1.1723744openalex-snapshot

Energy Levels and Thermodynamic Functions for Molecules with Internal Rotation I. Rigid Frame with Attached Tops

inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot

Density-functional thermochemistry. III. The role of exact exchange

inferredcites →https://doi.org/10.1063/1.465837openalex-snapshot

Theoretical study of the silicon–oxygen hydrides SiOHn (n=0–4) and SiOH+n (n=0–5): Dissociation energies, ionization energies, enthalpies of formation, and proton affinities

inferredcites →https://doi.org/10.1063/1.465990openalex-snapshot

Coupled cluster theory for high spin, open shell reference wave functions

inferredcites →https://doi.org/10.1063/1.467322openalex-snapshot

Thermochemistry of gaseous SiO(OH), SiO(OH)2, and SiO2

inferredcites →https://doi.org/10.1063/1.473863openalex-snapshot

Basis-set convergence of correlated calculations on water

inferredcites →https://doi.org/10.1063/1.476500openalex-snapshot

Comment on “Thermochemistry of gaseous SiO(OH), SiO(OH)2, and SiO2,”[J. Chem. Phys. 101, 6076 (1994)]

inferredcites →https://doi.org/10.1063/1.480886openalex-snapshot

Erratum: “Coupled cluster theory for high spin, open shell reference wave functions” [ J. Chem. Phys. 99 , 5219 (1993)]

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Coupled-cluster techniques for computational chemistry: The CFOUR program package

inferredcites →https://doi.org/10.1111/j.1151-2916.1997.tb02935.xopenalex-snapshot

Mass Spectrometric Identification of Si–O–H( g ) Species from the Reaction of Silica with Water Vapor at Atmospheric Pressure

inferredcites →https://doi.org/10.1111/j.1151-2916.1999.tb02005.xopenalex-snapshot

SiC Recession Caused by SiO 2 Scale Volatility under Combustion Conditions: II, Thermodynamics and Gaseous‐Diffusion Model

inferredcites →https://doi.org/10.1111/j.1151-2916.2003.tb03459.xopenalex-snapshot

Oxidation and Volatilization of Silica Formers in Water Vapor

inferredcites →https://doi.org/10.1111/jace.15922openalex-snapshot

Thermodynamic properties of Si( OH ) 4 (g) based on combined experimental and quantum chemistry data

inferredcites →https://doi.org/10.1115/1.4016473openalex-snapshot

The Solubility of Quartz and Some Other Substances in Superheated Steam at High Pressures

inferredcites →https://doi.org/10.2113/gsecongeo.39.1.25openalex-snapshot

The hydrothermal solubility of silica

inferredcites →https://doi.org/10.2113/gsecongeo.45.7.629openalex-snapshot

A portion of the system silica-water

inferredcites →https://doi.org/10.2475/ajs.260.7.501openalex-snapshot

The upper three-phase region in the system SiO 2 -H 2 O

inferredcites →https://doi.org/10.3847/0004-637x/824/2/103openalex-snapshot

SOLUBILITY OF ROCK IN STEAM ATMOSPHERES OF PLANETS

inferredcites →https://doi.org/10.3847/0004-637x/828/2/80openalex-snapshot

ATMOSPHERE-INTERIOR EXCHANGE ON HOT, ROCKY EXOPLANETS

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Superabundance of Exoplanet Sub-Neptunes Explained by Fugacity Crisis

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Compound Database for Gaseous Metal Hydroxides and Oxyhydroxides

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Compound database for gaseous metal hydroxides and oxyhydroxides

inferred← citeshttps://doi.org/10.1021/acs.jpca.4c07024openalex-snapshot

The Heat Capacity of Al(OH)3 Revisited

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Tunneling through 100 Years of Quantum Mechanics: An ACS Collection to Celebrate the Centennial

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Steam Corrosion Behavior of Ytterbium Disilicate Environmental Barrier Coatings Prepared by APS and LPPS Processes

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