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- W2220200732 endingPage "13063" @default.
- W2220200732 startingPage "13055" @default.
- W2220200732 abstract "The molecular electrostatic potential (MESP) of the CS2 molecule, in conjunction with the cluster building algorithm, is utilized for generating trial geometries of medium-sized (CS2)n (n = 5–8) aggregates. MESP features suggest crossed, parallel stacked, T-shaped and L-shaped geometries for CS2 clusters. These initial geometries are subjected to geometry optimization employing second-order Møller–Plesset (MP2) theory, with correlation consistent aug-cc-pvDZ (aDZ) basis set. Single-point energies at MP2/aTZ levels are calculated for the estimation of binding energies at complete basis set (CBS) limit. The minimal nature of the reported structures is confirmed by doing vibrational frequency run at MP2/aDZ level of theory using the molecular tailoring approach (MTA). The two- and three-body interaction energies are computed for clusters with n = 5, 6, and 7 and these are suggestive of change in contact patterns with increasing n. Such an analysis is found to offer a qualitative explanation of the packing pattern found in the crystal structure." @default.
- W2220200732 created "2016-06-24" @default.
- W2220200732 creator A5013723871 @default.
- W2220200732 creator A5033353255 @default.
- W2220200732 creator A5068742151 @default.
- W2220200732 date "2015-12-21" @default.
- W2220200732 modified "2023-09-27" @default.
- W2220200732 title "Understanding Packing Patterns in Crystals by Analysis of Small Aggregates: A Case Study of CS<sub>2</sub>" @default.
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- W2220200732 doi "https://doi.org/10.1021/acs.jpca.5b08003" @default.
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