Successive approximations in the quantum-chemical and statistical-mechanical study of aqueous solutions, particularly with biomolecule solutes

1980 ◽  
Vol 40 ◽  
pp. X40-X41
Author(s):  
S. Romano
Keyword(s):  
Aqueous Solutions ◽  
Quantum Chemical ◽  
Successive Approximations ◽  
Mechanical Study ◽  
Statistical Mechanical

C60(g), C70(g), saturated carbon vapour and increase of cluster populations with temperature: A combined AM1 quantum-chemical and statistical-mechanical study

1987 ◽  
Vol 52 (12) ◽  
pp. 2831-2838 ◽  
Author(s):  
Zdeněk Slanina ◽  
Jerzy M. Rudziński ◽  
Eiji Ōsawa
Keyword(s):  
Quantum Chemical ◽  
Equilibrium Constants ◽  
The Other ◽  
Am1 Method ◽  
Partition Functions ◽  
Saturated Vapour ◽  
Mechanical Study ◽  
Statistical Mechanical ◽  
Small Clusters ◽  
Chemical Description

Saturated vapour above graphite and the content of Cn(g) aggregates therein have been studied at various temperatures. The equilibrium constants of C(g) into Cn(g) association have been obtained for: (i) n = 1-5 from the available tabulated thermodynamical data, (ii) C60 and C70 from a quantum-chemical description in terms of the AM1 method as a source of molecular parameters for the construction of partition functions, and (iii) the other aggregates by linear inter- or extrapolation of the data sub (i) and (ii). The content of clusters with n ≥ 2 in the saturated vapour has been shown to increase steeply with temperature. This increase is due to small clusters (n ~ 2-5), whereas the recently proved particular structures C60 and C70 are - according to these calculations – negligibly populated in the saturated vapour at all temperatures studied. At the conditions of saturated vapour the population of C60 always exceeds that of C70 by several orders of magnitude. The relations of these calculations to the recent observations of distinct populations of C60 and C70 are discussed.

Quantum Chemical Study of Cl[sup −] Anion Adsorption on Low-Index Faces of Cu, Ag and Au from Aqueous Solutions

2007 ◽  
Author(s):  
I. Nechaev ◽  
A. Vvedenskii ◽  
S. Grushevskaya ◽  
Theodore E. Simos ◽  
George Maroulis
Keyword(s):  
Aqueous Solutions ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Anion Adsorption
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