Robert J. Le Roy
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View article: Equation of state and first principles prediction of the vibrational matrix shift of solid parahydrogen
Equation of state and first principles prediction of the vibrational matrix shift of solid parahydrogen Open
We generate the equation of state (EOS) of solid parahydrogen (para-H2) using a path-integral Monte Carlo (PIMC) simulation based on a highly accurate first-principles adiabatic hindered rotor potential energy curve for the para-H2 dimer. …
View article: Suppression of Parahydrogen Superfluidity in a Doped Nanoscale Bose Fluid Mixture
Suppression of Parahydrogen Superfluidity in a Doped Nanoscale Bose Fluid Mixture Open
Helium (^{4}He) nanodroplets provide a unique environment to observe the microscopic origins of superfluidity. The search for another superfluid substance has been an ongoing quest in the field of quantum fluids. Nearly two decades ago, ex…
View article: A new empirical potential energy function for Ar<sub>2</sub>
A new empirical potential energy function for Ar<sub>2</sub> Open
A critical re-analysis of all available spectroscopic and virial coefficient data for Ar2 has been used to determine an improved empirical analytic potential energy function that has been ‘tuned’ to optimise its agreement with viscosity, d…
View article: State of the art for ab initio vs empirical potentials for predicting 6e$^{-}$ excited state molecular energies: Application to Li$_{2}\left(b,1^{3}\Pi_{u}\right)$
State of the art for ab initio vs empirical potentials for predicting 6e$^{-}$ excited state molecular energies: Application to Li$_{2}\left(b,1^{3}\Pi_{u}\right)$ Open
We build the first analytic empirical potential for the most deeply bound $\mbox{Li}_{2}$ state: $b\left(1^{3}\Pi_{u}\right)$. Our potential is based on experimental energy transitions covering $v=0-34$, and very high precision theoretical…
View article: State of the art for ab initio vs empirical potentials for predicting 6e$^{-}$ excited state molecular energies: Application to Li$_{2}\left(b,1^{3}Π_{u}\right)$
State of the art for ab initio vs empirical potentials for predicting 6e$^{-}$ excited state molecular energies: Application to Li$_{2}\left(b,1^{3}Π_{u}\right)$ Open
We build the first analytic empirical potential for the most deeply bound $\mbox{Li}_{2}$ state: $b\left(1^{3}Π_{u}\right)$. Our potential is based on experimental energy transitions covering $v=0-34$, and very high precision theoretical l…
View article: Investigation of the Makeup, Source, and Removal Strategies for Total Organic Carbon in the Oxygen Generation System Recirculation Loop
Investigation of the Makeup, Source, and Removal Strategies for Total Organic Carbon in the Oxygen Generation System Recirculation Loop Open
Bellevue, Washington
View article: ExoMol molecular line lists – X. The spectrum of sodium hydride
ExoMol molecular line lists – X. The spectrum of sodium hydride Open
Accurate and complete rotational, rotational-vibrational and rotational-vibrational-electronic line lists are calculated for sodium hydride: both the NaH and NaD isotopologues are considered. These line lists cover all ro-vibrational state…