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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Benchmark MRCI Study of Halogen Oxides: Potential Energy Surfaces and Spectroscopic Constants for X2, XO, and X2O (X
Imen Selmi1, Mohamed Bejaoui1,2, Jamila Dhiflaoui1,2
1Laboratory of Interfaces and Advanced Materials, Physics Department, Faculty of Science of Monastir, University of Monastir, Monastir 5019, Tunisia.
Abstract:
High-level quantum chemical methods (MRCI+Q and MRCI+P) combined with large correlation-consistent basis sets (aug-cc-pVnZ, where n = Q, 5, 6), were used to investigate the ground-state potential energy curves (PECs) and surfaces (PESs) of the X2, XO, and X2O systems (with X = F, Cl, Br). For the triatomic systems, the potential energy data obtained from MRCI+Q/aug-cc-pVQZ calculations in two different Jacobi representations were interpolated using the reproducing kernel Hilbert space (RKHS) method to construct smooth and accurate analytical representations of the PESs. This work provides a detailed comparison of the bonding characteristics of these molecules with those reported in previous studies. It lays the groundwork for future investigations of their dynamics and reactivity.
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