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High Accuracy Potential Energy Curves and Dipole Moment Functions for the Σ and Π Spin States of the CF Diatomic Molecule.
J Phys Chem A
January 2024
Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996-1320, United States.
Potential energy curves and dipole moment functions constructed using high-accuracy methods allow for an in-depth examination of the electronic structure of diatomic molecules. computations serve as a valuable complement to experimental data, offering insights into the nature of short-lived molecules such as those encountered within the interstellar medium (ISM). While laboratory experiments provide critical groundwork, the ISM's conditions often permit longer lifetimes for lower stability molecules, enabling unique observations.
View Article and Find Full Text PDFHigh accuracy ab initio potential energy surface for the HO-H van der Waals dimer.
J Chem Phys
September 2021
Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996-1600, USA.
A representation of the three-dimensional potential energy surface (PES) of the HO-H van der Waals dimer is presented. The HO molecule is treated as a rigid body held at its experimentally determined equilibrium geometry, with the OH bond length set to 1.809 650 34 a and the HOH bond angle set to 1.
View Article and Find Full Text PDFSelecting Quantum-Chemical Methods for Lanthanide-Containing Molecules: A Balance between Accuracy and Efficiency.
Inorg Chem
August 2020
Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996-1600, United States.
An analysis of how different density functionals, basis sets, and relativistic approximations affect the computed properties of lanthanide-containing molecules allows one to determine which method provides the highest accuracy. Historically, many different density functional methods have been employed to perform calculations on lanthanide complexes and so herein is a detailed analysis of how different methodological combinations change the computed properties of three different families of lanthanide-bearing species: lanthanide diatomic molecules (fluorides and oxides) and their dissociation energies; larger, molecular complexes and their geometries; and lanthanide bis(2-ethylhexyl)phosphate structures and their separation free energies among the lanthanide series. The B3LYP/Sapporo/Douglas-Kroll-Hess (DKH) method was shown to most accurately reproduce dissociation energies calculated at the CCSDT(Q) level of theory with a mean absolute deviation of 1.
View Article and Find Full Text PDFThree-body interactions and the elastic constants of hcp solid He.
J Chem Phys
September 2017
Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996-1600, USA.
The effect of three-body interactions on the elastic properties of hexagonal close packed solid He is investigated using variational path integral (VPI) Monte Carlo simulations. The solid's nonzero elastic constants are calculated, at T = 0 K and for a range of molar volumes from 7.88 cm/mol to 20.
View Article and Find Full Text PDFHighly Dynamic Anion-Quadrupole Networks in Proteins.
Biochemistry
November 2016
Department of Biochemistry and Cellular and Molecular Biology, University of Tennessee, M407 Walters Life Sciences, Knoxville, Tennessee 37996, United States.
The dynamics of anion-quadrupole (or anion-π) interactions formed between negatively charged (Asp/Glu) and aromatic (Phe) side chains are for the first time computationally characterized in RmlC (Protein Data Bank entry 1EP0 ), a homodimeric epimerase. Empirical force field-based molecular dynamics simulations predict anion-quadrupole pairs and triplets (anion-anion-π and anion-π-π) are formed by the protein during the simulated trajectory, which suggests that the anion-quadrupole interactions may provide a significant contribution to the overall stability of the protein, with an average of -1.6 kcal/mol per pair.
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