Ab Initio Computation of Semiempirical .pi.-Electron Methods. 4. True and Approximate Effective Hamiltonians for Hexatriene and Related Conjugated Polyenes

1995 ◽  
Vol 99 (9) ◽  
pp. 2701-2716 ◽  
Author(s):  
Charles H. Martin ◽  
Karl F. Freed
Keyword(s):  
Ab Initio ◽  
Ab Initio Computation ◽  
Conjugated Polyenes ◽  
Effective Hamiltonians

Ab initio computation of interband contribution to the optical conductivity of YBa2Cu3O7−x

1988 ◽  
Vol 153-155 ◽  
pp. 1239-1240
Author(s):  
S.T. Chui ◽  
Robert V. Kasowski ◽  
William Y. Hsu
Keyword(s):  
Ab Initio ◽  
Optical Conductivity ◽  
Ab Initio Computation

Ab Initio Computation of Thermochemistry and Kinetics in the Oxidation of Gas Phase Silicon Species

1992 ◽  
Vol 282 ◽  
Author(s):  
Michael R. Zachariah ◽  
Wing Tsang
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Energy Barrier ◽  
Reaction Rate ◽  
Rate Theory ◽  
Molecular Orbital Calculations ◽  
Activation Energy Barrier ◽  
Ab Initio Computation ◽  
Oxygen Donor ◽  
Reaction Rate Theory

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.

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

1975 ◽  
Vol 63 (8) ◽  
pp. 3632-3638 ◽  
Author(s):  
H. Bernhard Schlegel ◽  
Saul Wolfe ◽  
Fernando Bernardi
Keyword(s):  
Ab Initio ◽  
Force Constants ◽  
Ab Initio Computation

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

2019 ◽  
Vol 21 (19) ◽  
pp. 10070-10074 ◽  
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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