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Potential energy surfaces for triatomic and tetratomic van der Waals complexes
| Content Provider | Semantic Scholar |
|---|---|
| Author | Prosmiti, Rita Valdés, Álvaro Villarreal, Pablo |
| Copyright Year | 2005 |
| Abstract | We report on interaction potential surfaces calculations of Hen–ICl (n=1 and 2) van der Waals (vdW) complexes. For constructing such surfaces ab initio technology is used at the coupled-cluster (CCSD(T)) level of theory. Relativistic effects are included with the use of large-core pseudopotentials for the iodine atom, while efficient augmented correlation consistent polarized basis sets are employed for the He and Cl ones, to ensure saturation in interaction energies in the highest level of electron correlation treatment. First, the interaction potential for the HeICl molecule is calculated. The CCSD(T) results predict the existence of three minima for both linear He–ICl and He–ClI and near T-shaped configurations, in agreement with the available experimental data. In turn, CCSD(T) calculations are performed for the ground He2ICl intermolecular potential. The surface is characterized by four minima corresponding to the ‘police-nightstick(1)’, linear He–ICl–He, ‘police-nightstick(2)’ and tetrahedral configurations, and the minimum energy pathways through them. It is found that results obtained by summing three-body parameterized HeICl interactions and the He–He interaction are in very good accord with the corresponding CSSD(T) configuration energies of the He2ICl. Variational calculations using a sum of three-body interactions are presented to study the bound states of the vdW He2ICl complex. The binding energies D0 and the corresponding vibrationally averaged structures are determined for different isomers of the clusters and their comparison with the recent experimental data is discussed. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://fama.iff.csic.es/bc/alvaro/docs/Hen-ICl.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
