Exploring Structures and Energetics of Large OCS Clusters by Correlated Methods

An extensive minima search based on accurate estimation of binding energies in (OCS) n clusters for n = 2–5 is carried out employing MP2 and CCSD(T) levels of theory. Features of the molecular electrostatic potential of the OCS monomer are utilized for building the laterally shifted and linear aggre...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2013-10, Vol.117 (42), p.10964-10972
Hauptverfasser:	Sahu, Nityananda, Singh, Gurmeet, Gadre, Shridhar R
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab initio calculations Algorithms Atomic and molecular physics Binding energy Buildings Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Clusters Construction Coupled cluster theory Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Mathematical analysis Molecular structure Physics Searching
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