Production of silicon(1D2) from electronically excited silylene

Zoeren, Carol M. Van; Thoman, John W.; Steinfeld, J. I.; Rainbird, Mark W.

doi:10.1021/j100312a004

Cited by 26 publications

(10 citation statements)

References 6 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Theoretical and experimental atomization energies are presented in Table . The reported experimental uncertainties, where available, are also listed. ,,,− Variations among the CCSD(T)(FC)/CBS estimates of ∑ D e are ≤ 0.4 kcal/mol with respect to the variations in the size of the underlying basis sets. The difference in the aDTQ and aTQ5 extrapolations is small, with 0.4 kcal/mol being the largest difference.…”

Section: Resultsmentioning

confidence: 99%

“…The highest level basis set extrapolations were used. Experimental values are denoted as follows: BGCR = Berkowitz et al, ref ; JANAF = Chase, ref ; EA = Elkind and Armentrout, ref ; BA = Boo and Armentrout, ref ; BEA = Boo et al, ref ; SB = Shin and Beauchamp, ref ; FBT = Francisco et al, ref ; VTSR = Van Zoeren et al, ref ; FWW = Frey et al, ref ; DW = Doncaster and Walsch, ref ; GG = Gunn and Green, ref ; LBLHLM = Lias et al, ref ; HH = Huber and Herzberg, ref ; Johnson = G. K. Johnson, ref ; CODATA = Cox et al, ref . b Method used for treating the atomic asymptotes.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Theoretical Study of the Heats of Formation of Small Silicon-Containing Compounds

1999

View full text Add to dashboard Cite

Heats of formation for nine small silicon-containing molecules were obtained from large basis set ab initio calculations using coupled cluster theory with a perturbative treatment of triple excitations. After adjusting the atomization energies for the finite basis set truncation error, core/valence correlation, scalar relativistic, higher order correlation, and atomic spin-orbit effects, the theoretical and experimental 0 K values of ∆H f values were in good agreement. Using 106.6 kcal/mol as the heat of formation of silicon, we obtain ∆H f values of SiH ) 87.7 ( 0.4 vs 89.5 ( 0.7 (expt); SiH 2 ( 1 A 1 ) ) 64.1 ( 0.4 vs 65.5 ( 0.7 (expt); SiH 2 ( 3 B 1 ) ) 85.4 ( 0.4 vs 86.5 ( 0.7 (expt); SiH 3 ) 47.3 ( 0.5 vs 47.7 ( 1.2 (expt); SiH 4 ) 8.7 ( 0.6 vs 9.5 ( 0.5 (expt); Si 2 ) 138.8 ( 0.4 vs 139.2 (expt); Si 2 H 6 ) 19.7 ( 0.5 vs 20.9 ( 0.3 (expt); SiF ) -14.8 ( 0.4 vs -5.2 ( 3 (expt); SiF 2 ) -151.7 ( 0.5 vs -140.3 ( 3 (expt); and SiF 4 ) -384.5 ( 0.9 vs -384.9 ( 0.2 (expt). Based on the present work, we suggest a number of revisions in the interpretation of the experimental data. Although a revision in ∆H f°( Si) to 107.4 ( 0.6 kcal/mol at 0 K leads to improved agreement between theory and experiment for the Si x H y compounds, it worsens agreement for SiF 4 . Given the remaining uncertainties in the theoretical approach, more definitive conclusions do not appear to be warranted.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Theoretical Study of the Heats of Formation of Small Silicon-Containing Compounds

1999

View full text Add to dashboard Cite

show abstract

“…SiH 2 can undergo further dissociation SiH +H or Si+H 2 .The dissociation processes of the lowlying electronic states of SiH 2 have been studied experimentally and theoretically. [1][2][3][4][5][6][7] The spectra in the SiH 2 stretching region have already been reported [8][9] In this work, Considered the electron correlation which requires basis sets of much larger size than necessary for Hartree-Fock calculations and is rather expensive when a large number of geometries have to be, We calculated the interaction potential covering a large range in the distance R between the two subsystems. As far as we know, all the PESs calculated before for this title system are either semiempirical or obtained by fitting preexisting but old ab initio calculations.…”

Section: Introductionmentioning

confidence: 99%

Potential Energy Surface for Si -H2 System

Wang¹

2015

Proceedings of the 2015 International Conference on Industrial Technology and Management Science

View full text Add to dashboard Cite

The first three-dimensional potential energy surface (PES) of Si-H 2 system is calculated by the coupled cluster singles-and-doubles with noniterative inclusion of connected triple [CCSD (T)] level of theory. The computations involve full counterpoise corrections and large basis sets including midbond functions. The 198 ab initio points on the PES are fitted to a 96-parameter algebraic form with an average absolute error of 0.3425% and amaximum error less than 4.0072%. The characteristics of the fitted PES are compared with those of previous surfaces. Unlike the older surfaces, our PES has the anisotropy thought to be required for a proper description of experimental data.

show abstract

“…The dissociation processes of the low-lying electronic states of SiH 2 have been studied experimentally and theoretically. [1][2][3][4][5][6][7] The predissociation of the Ã 1 B 1 state to Si͑ 3 P͒ +H 2 via the ã 3 B 1 state has been known to depend strongly on the rotational levels. The next higher channel is the dissociation to Si͑ 1 D͒ +H 2 .…”

Section: Introductionmentioning

confidence: 99%

“…The onset of the Si͑ 1 D͒ +H 2 channel appears to open between the ͑0,6,0͒ and ͑0,7,0͒ levels of the Ã state. 2,5 Recently, Muramoto et al studied the B 1 A 1 state of SiH 2 and SiD 2 by the optical-optical double resonance technique. 8 The predissociation rate was observed to increase with the vibrational energy.…”

Section: Introductionmentioning

confidence: 99%

Isotope effects in the dissociation of the B̃A11 state of SiH2, SiHD, and SiD2 using three-dimensional wave packet propagation

Tokue

Yamasaki²,

Nanbu³

2006

The Journal of Chemical Physics

View full text Add to dashboard Cite

Dissociations after the A 1B1-->B 1A1 photoexcitation of SiH2, SiHD, and SiD2 were studied to investigate excited-state dynamics and effects of the initial vibrational state. The cross section (sigma) for the photodissociation relative to SiH2(B)-->Si(1D)+H2 and the rovibrational population of the H2 fragment were computed using the wave packet propagation technique based on the three-dimensional potential energy surfaces (PESs) of the A and B electronic states and the transition dipole surfaces, which were reported in our previous paper [J. Chem. Phys. 122, 144307 (2005)]. The photodissociation spectrum consists of a broadband and a number of sharp peaks. For SiH2 and SiD2, the sharp peaks correspond to the resonance structure of the vibrational levels of the B state and the broadbands are nearly independent of the photon energy. The broadband for SiHD increases steeply with the photon energy above 30,000 cm(-1). The flux leaving the computational grid for SiH2 and SiD2 consists of at least two components, whereas that for SiHD consists of only a faster component. These large isotope effects were discussed based on the valley to the dissociation channel on PES and the difference in the position of the initial wave packet for three isotopomers.

show abstract

Production of silicon(1D2) from electronically excited silylene

Cited by 26 publications

References 6 publications

Theoretical Study of the Heats of Formation of Small Silicon-Containing Compounds

Theoretical Study of the Heats of Formation of Small Silicon-Containing Compounds

Potential Energy Surface for Si -H2 System

Isotope effects in the dissociation of the B̃A11 state of SiH2, SiHD, and SiD2 using three-dimensional wave packet propagation

Contact Info

Product

Resources

About