Modelling Early Stages in the Formation of Cluster-Assembled Materials

1990 ◽  
Vol 206 ◽  
Author(s):  
Christian Schön ◽  
Peter Salamon
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Surface Area ◽  
Cross Section ◽  
Effective Cross Section ◽  
Sintering Process ◽  
Early Stages ◽  
Cluster Behavior

ABSTRACTThe formation of cluster-assembled materials using the sintering process is investigated. We present a model that describes the initial stages exactly using information derived from ab initio calculations of cluster behavior. Surface area, effective cross section and density of the cluster-assembled material, are calculated as functions of time for several implementations of the model.

Processus non réactifs dans les collisions H2 + H(2s) aux énergies thermiques

1990 ◽  
Vol 68 (2) ◽  
pp. 206-213
Author(s):  
B. Stern
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Cross Section ◽  
Cross Sections ◽  
Differential Rotation ◽  
Collision Energy ◽  
Close Coupling ◽  
Interference Phenomenon ◽  
The Cross ◽  
Energy Surfaces

Ab initio calculations of energy surfaces of the system [Formula: see text] corresponding to dissociation into H(2s) + H2 (X, 1Σg+) and H(2p0) + H2(X) are presented. For a thermal collision energy (0,064 eV), multistate close-coupling calculations are performed. In relation to experiments in progress, elastic and inelastic differential rotation cross sections are shown. For the quenching of H(2s) by H2:[Formula: see text]the cross section is obtained from an interference phenomenon between the elastic amplitudes associated to the two molecular states related to the entrance and exit channels, respectively. After criticizing the models used for the collision, which are valid only for small scattering angles, improvements are proposed in conclusion.[Journal translation]

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

EFFECTS OF SPACE CHARGE ON THE "EFFECTIVE CROSS SECTION"

1979 ◽  
Vol 40 (C7) ◽  
pp. C7-755-C7-756
Author(s):  
N. S. Kopeika ◽  
T. Karcher ◽  
C.S. Ih.
Keyword(s):  
Space Charge ◽  
Cross Section ◽  
Effective Cross Section
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