Molar atomization enthalpies and molar enthalpies of formation of GeSi, GeSi2, Ge2Si, and Ge2Si2by Knudsen-effusion mass spectrometry

Viswanathan, R.; Schmude, Richard W.; Gingerich, K. A.

doi:10.1006/jcht.1995.0079

Cited by 22 publications

(9 citation statements)

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“…5 The present theoretical and experimental investigation of the GeC molecule is in continuation of our program to determine the thermodynamic properties of small mixed clusters containing silicon, germanium, boron, carbon, and nitrogen that are relevant to semiconductor technology. [5][6][7][8][9] The only report on the GeC molecule in the literature is by Drowart et al, 10 who measured its dissociation energy by Knudsen effusion mass spectrometry.…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure and Thermodynamic Properties of the Molecule GeC from All-Electron ab Initio Calculations and Knudsen Effusion Mass Spectrometric Measurements

1998

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All-electron ab initio multiconfiguration self-consistent-field (CASSCF) and multireference configuration interaction (MRCI) calculations have been carried out to determine the low-lying states of the molecule GeC. The electronic ground state is predicted to be 3Π. Based on the results of the MRCI calculations, the equilibrium distance for the 3Π ground state has been computed as 1.842 Å and the vibrational frequency as 827 cm-1. The ground state is separated from the excited states 3Σ-, 1Σ+, 1Π, and 1Δ by 3552, 5768, 7322, and 8303 cm-1, respectively. The chemical bond in the 3Π electronic ground state has double-bond character. It is polar with charge transfer from Ge to C giving rise to a dipole moment of 1.68 D at 1.84 Å. Thermal functions as derived from the theoretical molecular parameters were used in the calculation of the thermodynamic properties of the GeC molecule from new mass spectrometric equilibrium data. Also, the literature value for the dissociation energy of GeC has been reevaluated. The recommended dissociation energy, D°0(GeC), and enthalpy of formation, Δf H°298.15(GeC), in kJ mol-1 are 455.7 ± 11 and 630.4 ± 11, respectively.

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Section: Introductionmentioning

confidence: 99%

Electronic Structure and Thermodynamic Properties of the Molecule GeC from All-Electron ab Initio Calculations and Knudsen Effusion Mass Spectrometric Measurements

1998

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“…Our mass spectrometric investigations of Si or Ge + Si contained in boron nitride Knudsen cells provided means of studying not only the silicon clusters − and Ge−Si species but also the Si 2 N and B−Si species. In this paper, we present the results obtained in such investigations for the molecules BSi, BSi 2 , and BSi 3 .…”

Section: Introductionmentioning

confidence: 99%

Thermochemistry of BSi(g), BSi₂(g), and BSi₃(g)

1996

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The partial pressures of Si(g), B(g), BSi(g), BSi 2 (g), and BSi 3 (g) were measured over the condensed phase mixtures silicon + silver and silicon + germanium + silicon nitride + silver, contained in boron nitride Knudsen cells. The thermal functions were calculated for the B-Si gaseous species, and the atomization enthalpies ∆ atom H°m (in kJ‚mol -1 ) were deduced as 312 ( 12 (BSi), 767 ( 18 (BSi 2 ), and 1199 ( 28 (BSi 3 ) at T ) 0 K; and 317 ( 12 (BSi), 777 ( 18 (BSi 2 ), and 1214 ( 28 (BSi 3 ) at T ) 298.15 K. These values in combination with enthalpies of formation of Si(g) and B(g) yielded enthalpies of formation ∆ f H°m (at T ) 298.15 K; in kJ‚mol -1 ): 698 ( 14 (BSi), 688 ( 20 (BSi 2 ), and 701 ( 31 (BSi 3 ).

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“…Using mass spectrometric techniques, Gingerich and coworkers [37,44] were able to measure the TAE and subsequently derive the ∆ f H values of four Si n C m (SiC 2 , Si 2 C, Si 2 C 2 and Si 3 C) and four Si n Ge m (SiGe, Si 2 Ge, SiGe 2 and Si 2 Ge 2 ). Parameters of the silicon carbides were also determined by Rocabois et al [16,17].…”

Section: Carbon Doped Si N C and Germanium Doped Si N Gementioning

confidence: 99%

Thermochemical Parameters of Some Small Pure and Doped Silicon Clusters

Tâm¹

2018

JST

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Quantum chemical computations of thermochemical parameters of several series of small pure and doped silicon clusters are reviewed. We analyzed the performance of the coupledcluster theory with energies extrapolated up to complet basis set, CCSD(T)/CBS and the composite G4 method in determining the total atomization energies (TAE), standard heats of formation (∆ f H 0 ), electron affinities (EA) and ionization energies (IE) and other thermochemical parameters with respect to available experimental data. The latter were determined with large error margins.

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Molar atomization enthalpies and molar enthalpies of formation of GeSi, GeSi2, Ge2Si, and Ge2Si2by Knudsen-effusion mass spectrometry

Cited by 22 publications

References 22 publications

Electronic Structure and Thermodynamic Properties of the Molecule GeC from All-Electron ab Initio Calculations and Knudsen Effusion Mass Spectrometric Measurements

Electronic Structure and Thermodynamic Properties of the Molecule GeC from All-Electron ab Initio Calculations and Knudsen Effusion Mass Spectrometric Measurements

Thermochemistry of BSi(g), BSi₂(g), and BSi₃(g)

Thermochemical Parameters of Some Small Pure and Doped Silicon Clusters

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Molar atomization enthalpies and molar enthalpies of formation of GeSi, GeSi2, Ge2Si, and Ge2Si2by Knudsen-effusion mass spectrometry

Cited by 22 publications

References 22 publications

Electronic Structure and Thermodynamic Properties of the Molecule GeC from All-Electron ab Initio Calculations and Knudsen Effusion Mass Spectrometric Measurements

Electronic Structure and Thermodynamic Properties of the Molecule GeC from All-Electron ab Initio Calculations and Knudsen Effusion Mass Spectrometric Measurements

Thermochemistry of BSi(g), BSi2(g), and BSi3(g)

Thermochemical Parameters of Some Small Pure and Doped Silicon Clusters

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Thermochemistry of BSi(g), BSi₂(g), and BSi₃(g)