scholarly journals A theoretical study on the interaction of dinitrogen with rhodium

1994 ◽  
Vol 72 (3) ◽  
pp. 519-522
Author(s):  
T.H. Fang ◽  
M.L. McKee ◽  
S. D. Worley
Keyword(s):  
Binding Energy ◽  
Specific Surface ◽  
Ab Initio ◽  
Theoretical Study ◽  
Vibrational Frequencies ◽  
Surface Species ◽  
Ftir Studies ◽  
Future Work

Ab initio theoretical computations have been performed for RhN2, Rh+N2, Rh(N2)2, and Rh+(N2)2 species. The computed vibrational frequencies and binding-energy trends are in qualitative accord with prior FTIR studies of N2 interacting with supported Rh films. Computations of the type described herein should be useful in aiding the assignment of observed infrared bands to specific surface species in future work.

Structure and Positron Characteristics of Basic Open Volume Defects in Zirconia

2008 ◽  
Vol 607 ◽  
pp. 125-127 ◽  
Author(s):  
Oksana Melikhova ◽  
Jan Kuriplach ◽  
Jakub Čížek ◽  
Ivan Procházka ◽  
Gerhard Brauer
Keyword(s):  
Binding Energy ◽  
Oxygen Vacancy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Positron Lifetime ◽  
Theoretical Study ◽  
Yttria Stabilized Zirconia ◽  
Pseudopotential Method ◽  
Stabilized Zirconia ◽  
Self Consistent

In this contribution we report on the theoretical study of basic vacancy-like defects in cubic zirconia and yttria stabilized zirconia. In particular, we concentrate on oxygen vacancy, zirconium vacancy and oxygen vacancy – yttrium complex. Relaxed atomic configurations of studied defects are obtained by means of an ab initio pseudopotential method within the supercell approach. Positron characteristics, like positron lifetime and binding energy to defects, are calculated using self-consistent electron densities and potentials taken from ab initio calculations.

A Theoretical Study of BF + OH and BO + HF Reactions

1995 ◽  
Vol 418 ◽  
Author(s):  
M. R. Soto
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Theoretical Study ◽  
Zero Point ◽  
Vibrational Frequencies ◽  
Multiconfigurational Methods ◽  
Optimized Geometries

AbstractThe reactions of BF + OH and BO + HF are critical reactions in the reaction mechanism of fluorine-enriched boron combustion.1 In this study, ab initio multiconfigurational methods have been used to calculate energies, optimized geometries, harmonic vibrational frequencies and zero-point energies for reactants, products and intermediates of these reactions. Results for the following reactive pathways will be discussed:

The Way of Obtain C3H4O+ Fragments Laser-Induced by Cycloheptanone Ion Excited State

2014 ◽  
Vol 887-888 ◽  
pp. 931-934
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Vibrational Frequencies ◽  
State Structure ◽  
The Way

Our theoretical study aims to the way of obtain C3H4O+ fragments laser-induced by Cycloheptanone ion (C7H12O+ ) excited state and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS（Configuration Interaction with Single Substitute） method, calculated Cycloheptanone ion excited state structure and vibrational frequencies.

Calculating Fundamental Vibrational Frequencies of Rutile by Combining Ab Initio Method with GF Matrix Method

1994 ◽  
Vol 05 (02) ◽  
pp. 299-301
Author(s):  
Lin Libin ◽  
Zheng Xiangyin
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Matrix Method ◽  
Cluster Model ◽  
Normal Modes ◽  
Vibrational Frequencies ◽  
Ab Initio Method ◽  
Environment Factor ◽  
Factor Α ◽  
Good Agreement

Based on cluster model, we have calculated the fundamental vibrational frequencies of rutile by combining ab initio method and Wilson’s GF-matrix method. In the calculation, we have introduced the concept of environment factor α to correct the force field of the cluster model. The results of calculation are in good agreement to the experimental data and the normal modes give us clear physical picture of the crystal vibration.

Sign in / Sign up

Export Citation Format

Share Document