Highly Accurate Ab Initio Computation of Thermochemical Data

ABSTRACTAb initio molecular orbital calculations coupled to RRKM reaction rate theory have been conducted on some important reactions involved in the oxidation of silane in a high-temperature/high H2O environment. The results indicate thatH2O acts as an oxygen donor to SiH2 to form H3SiOH or SiH2O. Subsequent reactions involve the formation of (HSiOOH, H2Si(OH)2,:Si(OH)2 or SiO). In turn SiO polymerizes into planar rings, without an activation energy barrier. A list of calculated thermochemical data are also presented for a number of equilibrium species.

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Ab initio computation of force constants. The second and third period hydrides

The Journal of Chemical Physics ◽

10.1063/1.431757 ◽

1975 ◽

Vol 63 (8) ◽

pp. 3632-3638 ◽

Cited By ~ 140

Author(s):

H. Bernhard Schlegel ◽

Saul Wolfe ◽

Fernando Bernardi

Keyword(s):

Ab Initio ◽

Force Constants ◽

Ab Initio Computation

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Empirical and ab initio computation of the thermochemical parameters of amino acids: I. Monoamino carbonic acids and monoamino dicarbonic acids and their amides

Russian Journal of General Chemistry ◽

10.1134/s1070363209030189 ◽

2009 ◽

Vol 79 (3) ◽

pp. 453-457 ◽

Cited By ~ 1

Author(s):

E. V. Sagadeev ◽

A. A. Gimadeev ◽

D. V. Chachkov ◽

V. P. Barabanov

Keyword(s):

Amino Acids ◽

Ab Initio ◽

Ab Initio Computation ◽

Carbonic Acids ◽

Thermochemical Parameters

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The Evaluation of Stabilization Energies (Empirical Resonance Energies) for Benzene, Porphine and [18] Annulene from Thermochemical Data, and from AB Initio Calculations

The Biological Chemistry of Iron ◽

10.1007/978-94-009-7882-9_18 ◽

1982 ◽

pp. 273-281

Author(s):

Philip George ◽

Charles W. Bock ◽

Mendel Trachtman

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Thermochemical Data ◽

Resonance Energies ◽

Stabilization Energies

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Ab initio computation for solid-state 31P NMR of inorganic phosphates: revisiting X-ray structures

Physical Chemistry Chemical Physics ◽

10.1039/c9cp01420a ◽

2019 ◽

Vol 21 (19) ◽

pp. 10070-10074 ◽

Cited By ~ 4

Author(s):

Kartik Pilar ◽

Zeyu Deng ◽

Molleigh B. Preefer ◽

Joya A. Cooley ◽

Raphaële Clément ◽

...

Keyword(s):

Solid State ◽

Chemical Shift ◽

Ab Initio ◽

Crystal Structures ◽

31P Nmr ◽

Geometry Optimization ◽

Chemical Shift Tensors ◽

X Ray ◽

Ab Initio Computation ◽

Inorganic Phosphates

The complete 31P NMR chemical shift tensors for 22 inorganic phosphates obtained from ab initio computation are found to correspond closely to experimentally obtained parameters. The cases where correspondence is significantly improved upon geometry optimization point to the crystal structures requiring correction.

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