Ab Initio Calculations of the Binding Energies of Small (H2O)nClusters (n = 1…4)

1995 ◽  
Vol 99 (3) ◽  
pp. 469-473 ◽  
Author(s):  
Wim Klopper ◽  
Martin Schütz
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Binding Energies

STRUCTURE AND BINDING ENERGIES OF SMALL Agn(NH3)m COMPLEXES

1996 ◽  
Vol 03 (01) ◽  
pp. 177-181 ◽  
Author(s):  
W. RADLOFF ◽  
H.-H. RITZE ◽  
TH. FREUDENBERG ◽  
K. WEYERS
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Binding Energies ◽  
Experimental Results

We report on results of ionization and fragmentation studies of small silver-ammonia heteroclusters. By comparison of the experimental results with ab-initio calculations we have obtained first information about the structure and binding energies of these complexes.

Mechanisms of Diffusion and Dissociation of E-Centers in Silicon

2005 ◽  
Vol 237-240 ◽  
pp. 1129-1134
Author(s):  
Mariya G. Ganchenkova ◽  
V.A. Borodin ◽  
Risto M. Nieminen
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Binding Energies ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Charge States

In this paper we discuss possible mechanisms of PV annealing in Si. Our approach includes a combination of density functional theory and lattice kinetic Monte-Carlo (LKMC) simulations. The density functional theory is used to find the binding energies and jump barriers for P-V pair at different separations (from one to three interatomic bonds between complex constituents) and in different charge states. The mobility of the complex is simulated by LKMC with event probabilities calculated based on the energies from ab-initio calculations. .

Ab initio calculations for the Zn 2s and 2p core level binding energies in Zn oxo compounds and ZnO

2006 ◽  
Vol 8 (6) ◽  
pp. 697-706 ◽  
Author(s):  
Norbert Rössler ◽  
Konstantinos Kotsis ◽  
Volker Staemmler
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Binding Energies ◽  
Core Level ◽  
Oxo Compounds

scholarly journals Nature of the Interaction of Pyridines with OCS. A Theoretical Investigation

Molecules ◽  
2020 ◽  
Vol 25 (2) ◽  
pp. 416 ◽  
Author(s):  
Sumitra Bhattarai ◽  
Dipankar Sutradhar ◽  
Asit K. Chandra ◽  
Therese Zeegers-Huyskens
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Frequency Shift ◽  
Theoretical Investigation ◽  
Electrostatic Potential ◽  
Binding Energies ◽  
Vibrational Modes ◽  
Substituted Pyridines ◽  
Stable Structures

Ab initio calculations were carried out to investigate the interaction between para-substituted pyridines (X-C5H4N, X=NH2, CH3, H, CN, NO2) and OCS. Three stable structures of pyridine.OCS complexes were detected at the MP2=full/aug-cc-pVDZ level. The A structure is characterized by N…S chalcogen bonds and has binding energies between −9.58 and −12.24 kJ/mol. The B structure is bonded by N…C tetrel bond and has binding energies between −10.78 and −11.81 kJ/mol. The C structure is characterized by π-interaction and has binding energies between −10.76 and −13.33 kJ/mol. The properties of the systems were analyzed by AIM, NBO, and SAPT calculations. The role of the electrostatic potential of the pyridines on the properties of the systems is outlined. The frequency shift of relevant vibrational modes is analyzed.

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