Accurate ab initio predictions of ionization energies and heats of formation for the 2-propyl, phenyl, and benzyl radicals

2006 ◽  
Vol 124 (4) ◽  
pp. 044323 ◽  
Author(s):  
K.-C. Lau ◽  
C. Y. Ng
Keyword(s):  
Ab Initio ◽  
Heats Of Formation ◽  
Ionization Energies ◽  
Benzyl Radicals

Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides:  Surprisingly Demanding Targets for High-Level ab Initio Procedures

2003 ◽  
Vol 107 (29) ◽  
pp. 5617-5630 ◽  
Author(s):  
Michael B. Sullivan ◽  
Mark A. Iron ◽  
Paul C. Redfern ◽  
Jan M. L. Martin ◽  
Larry A. Curtiss ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Metal Oxides ◽  
Ab Initio ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Heats Of Formation ◽  
Alkaline Earth Metal ◽  
Alkaline Earth Metal Oxides ◽  
High Level

Ab initio Study on Ionization Energies of 3-Amino-1-propanol

2011 ◽  
Vol 24 (3) ◽  
pp. 315-318 ◽  
Author(s):  
Ke-dong Wang ◽  
Ying-bin Jia ◽  
Zhen-jiang Lai ◽  
Yu-fang Liu
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Ionization Energies

A study of the vacuum pyrolysis of 1,2,3-benzotriazines. The Hel ultraviolet photoelectron spectra of benzazete and o-benzyne

1995 ◽  
Vol 73 (1) ◽  
pp. 146-149 ◽  
Author(s):  
Nick Henry Werstiuk ◽  
Chandra Deo Roy ◽  
Jiangong Ma
Keyword(s):  
Heat Source ◽  
Ab Initio ◽  
Photoelectron Spectra ◽  
Equilibrium Geometry ◽  
Ionization Energies ◽  
Vacuum Pyrolysis ◽  
Ab Initio Hf

A CW CO2 laser is used as a directed heat source to carry out the vacuum pyrolysis of 1,2,3-benzo-triazine (1a) and 4-methyl-1,2,3-benzotriazine (1b). We report the first HeI photoelectron (pe) spectrum of benzazete (2a), which correlates with ionization energies calculated with HAM/3 using an equilibrium geometry obtained at the ab initio HF/6-31G** level of the theory. The pe spectrum of o-benzyne (3) obtained in this study correlates with the spectrum published by Zhang and Chen, but not with the spectra reported in two earlier publications. Keywords: 1,2,3-benzotriazines, vacuum pyrolysis, HeI ultraviolet photoelectron spectra, benzazete, benzyne.

Theory of DX Centers in AlxGa1-x Alloys

1989 ◽  
Vol 163 ◽  
Author(s):  
D. J. Chadi ◽  
S. B. Zhang
Keyword(s):  
Theoretical Model ◽  
Ab Initio ◽  
Electronic Properties ◽  
Lattice Distortion ◽  
Substitutional Site ◽  
Ionization Energies ◽  
Dx Centers ◽  
Large Lattice ◽  
Self Consistent ◽  
Pseudo Potential

AbstractA theoretical model for DX centers which explains their unusual electronic properties in terms of two distinct bonding configurations for donor impurities in AlxGa1-x As alloys is examined. The results of our ab initio self-consistent pseudo-potential calculations show that for x > ≃20%, the normal fourfold coordinated substitutional site becomes unstable with respect to a large lattice distortion. The model explains the large difference between the thermal and optical ionization energies of DX centers.

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