Products of the Vacuum-Ultraviolet Photolysis of Germane Isolated in an Argon Matrix

Smith, George R.; Guillory, William A.

doi:10.1063/1.1677383

Cited by 59 publications

(28 citation statements)

References 21 publications

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“…13 All the Ge hydrides cohesive energies were corrected with the zero-point vibration energy and the spin multiplicities corresponding to the lowest energy states were adopted. The quality of our reference systems has been assessed by comparing the computed bond lengths and their associated frequencies to literature values [14][15][16][17][18][19] ͑Table I͒. They have been selected to reproduce the impact of the hybridization of the orbitals on the Ge-H bond, namely, the constant elongation of the bond when going from a sp 3 to a nonhybridized situation, as illustrated in Table I. A set of relevant H terminated surface and bulk interstitial hydrogen structures were also generated at the generalized gradient approximation ͑GGA͒ ͓Perdew-Burke-Ernzerhof ͑PBE͔͒ exchange-correlation level, using periodic boundary conditions.…”

Section: B Parametrizationmentioning

confidence: 99%

Ge-H empirical potential and simulation of Si epitaxy on Ge(100) by chemical vapor deposition fromSiH4

et al. 2009

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A parameter set describing the Ge-H bonds in the framework of the many-body interatomic potential proposed by Tersoff and Murty has been derived using first-principles calculations. The potential was fitted to reproduce structural, energetic, and vibration properties of gas phase germanium hydrides and radicals. It demonstrates a good transferability for the description of hydrogen terminated germanium surfaces. The potential has been used to simulate the epitaxial growth of a Si layer on a Ge͑100͒ surface using SiH 4 precursor molecules. The obtained results faithfully reproduce the impact of chemisorbed hydrogen on the mechanism of Ge diffusion in the grown Si layer.

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Section: B Parametrizationmentioning

confidence: 99%

Ge-H empirical potential and simulation of Si epitaxy on Ge(100) by chemical vapor deposition fromSiH4

et al. 2009

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“…9 -14 The structures and reactivities of simple germylenes have been much less extensively characterized than the corresponding silicon analogues. 1 -3 The ground-state vibrational frequencies of GeH 2 , obtained from a matrix isolation study of the photolysis of GeH 4 in 1972, 15 were for many years the only experimental data available on the parent molecule. More detailed information was provided throughout the 1990s from laser-induced fluorescence and microwave spectroscopies, and photoionization mass spectrometry.…”

Section: Introductionmentioning

confidence: 99%

Flash vacuum thermolysis of 3,4‐dimethyl‐1‐germacyclopent‐3‐enes: UV photoelectron spectroscopic characterization of GeH₂ and GeMe₂

Lemierre¹,

Chrostowska²,

Dargelos³

et al. 2004

Applied Organom Chemis

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Gas-phase UV photoelectron spectra of germylene (GeH 2 ) and its dimethyl analogue (GeMe 2 ) have been recorded, using flash vacuum thermolysis of 3,4-dimethyl-and 1,1,3,4-tetramethylgermacyclopent-3-ene to generate these reactive species in the inlet of the photoelectron spectrometer. The lowest vertical ionization bands for GeH 2 (9.4 eV) and GeMe 2 (8.2 and 10.0 eV) have been located with the aid of time-dependent density functional theory calculations carried out at the B3LYP/6-311G(d,p) level of theory. Similar experiments carried out with 3,4-dimethyl-1,1-diphenylgermacyclopent-3-ene, in an attempt to record the photoelectron spectrum of diphenylgermylene (GePh 2 ), were less conclusive, but are consistent with the theoretically predicted lowest lonization potential of 8.0-8.2 eV for GePh 2 . Photoelectron spectra of the three germacyclopentene derivatives are also reported.

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“…These results are compared with experimental data [75] for the 'A, ground state of GeH, in Table VI, from which it is seen that errors in the 10-30 cm-' range result at the estimated full CI limit. A nonrigid bender Hamiltonian [76] has been employed in computing the rovibrational energies.…”

Section: Various Ah2 Moleculesmentioning

confidence: 83%

Combining perturbation theory techniques with variational CI calculations to study molecular excited states

Buenker¹

1986

Int J of Quantum Chemistry

170

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The accurate treatment of molecular excited states is based on a matrix solution of the electronic Schrdinger equation in a suitable AO basis which relies heavily on the existence of a good approximate description of a given eigenfunction prior to the solution of a secular equation. The manner in which one or more roots corresponding to excited states can be traced from a rather simple starting point to the final results obtained from a large-scale CI treatment is outlined. In such calculations it is very useful to have a measure of the energy-lowering capability of configurations which differ by at most a double excitation from a series of reference configurations which represent the dominant contributions to one or more electronic states. The efficient computation of the required Hamiltonian matrix elements for this purpose, as well as for the construction of the final secular equations, can be achieved through the use of the table CI method, which does not rely on any special relationship between configurations to complete its work. Employing CI expansions of length no greater than 10000-2oooO terms is very advantageous for the calculation of special properties of the resulting wavefunctions, especially those of spin-dependent quantummechanical operators. W i t h the help of perturbative corrections it is possible to obtain energy results with such methods which are accurate to within 0.01 hartree of the full CI limit [R. A. Phillips, R. J. Buenker, P. J. Bruna, and S. D. Peyerimhoff, Chem. Phys. 84, 11 (1984)], whose error is small compared to that inherent in the use of conventional double-zeta-plus-polarization AO basis sets, therefore making further reduction of the CI errors almost inconsequential. Numerous examples for the calculation of the energy and properties of molecular excited states are surveyed.

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Products of the Vacuum-Ultraviolet Photolysis of Germane Isolated in an Argon Matrix

Cited by 59 publications

References 21 publications

Ge-H empirical potential and simulation of Si epitaxy on Ge(100) by chemical vapor deposition fromSiH4

Ge-H empirical potential and simulation of Si epitaxy on Ge(100) by chemical vapor deposition fromSiH4

Flash vacuum thermolysis of 3,4‐dimethyl‐1‐germacyclopent‐3‐enes: UV photoelectron spectroscopic characterization of GeH₂ and GeMe₂

Combining perturbation theory techniques with variational CI calculations to study molecular excited states

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Products of the Vacuum-Ultraviolet Photolysis of Germane Isolated in an Argon Matrix

Cited by 59 publications

References 21 publications

Ge-H empirical potential and simulation of Si epitaxy on Ge(100) by chemical vapor deposition fromSiH4

Ge-H empirical potential and simulation of Si epitaxy on Ge(100) by chemical vapor deposition fromSiH4

Flash vacuum thermolysis of 3,4‐dimethyl‐1‐germacyclopent‐3‐enes: UV photoelectron spectroscopic characterization of GeH2 and GeMe2

Combining perturbation theory techniques with variational CI calculations to study molecular excited states

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Flash vacuum thermolysis of 3,4‐dimethyl‐1‐germacyclopent‐3‐enes: UV photoelectron spectroscopic characterization of GeH₂ and GeMe₂