Recent advances in wave function-based methods of molecular-property calculations
Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
[HTML][HTML] Ab initio calculation of fluid properties for precision metrology
Recent advances regarding the interplay between ab initio calculations and metrology are
reviewed, with particular emphasis on gas-based techniques used for temperature and …
reviewed, with particular emphasis on gas-based techniques used for temperature and …
Ab initio pair potential energy curve for the argon atom pair and thermophysical properties for the dilute argon gas. II. Thermophysical properties for low-density argon
E Vogel, B Jäger, R Hellmann, E Bich - Molecular Physics, 2010 - Taylor & Francis
A recent argon–argon interatomic potential energy curve determined from quantum-
mechanical ab initio calculations and described with an analytical representation [B. Jäger …
mechanical ab initio calculations and described with an analytical representation [B. Jäger …
Theoretical determination of the polarizability dispersion and the refractive index of helium
The refractive index n of gaseous helium can be measured by optical interferometry so
accurately that it can be used to establish a pressure standard which is expected to be …
accurately that it can be used to establish a pressure standard which is expected to be …
Rayleigh scattering in rare-gas liquids
GM Seidel, RE Lanou, W Yao - … and Methods in Physics Research Section …, 2002 - Elsevier
The Rayleigh scattering length has been calculated for rare-gas liquids in the ultraviolet for
the frequencies at which they luminesce. The calculations are based on the measured …
the frequencies at which they luminesce. The calculations are based on the measured …
Using helium as a standard of refractive index: correcting errors in a gas refractometer
JA Stone, A Stejskal - Metrologia, 2004 - iopscience.iop.org
The refractive index of helium at atmospheric pressure can be determined from ab initio
calculations in combination with careful pressure and temperature measurements …
calculations in combination with careful pressure and temperature measurements …
Computational Aspects of Interaction Hyperpolarizability Calculations. A Study on H2···H2, Ne···HF, Ne···FH, He···He, Ne···Ne, Ar···Ar, and Kr···Kr
G Maroulis - The Journal of Physical Chemistry A, 2000 - ACS Publications
We report an extensive investigation of the interaction hyperpolarizability of a number of
model systems: the hydrogen molecule dimer, the interaction of hydrogen fluoride with a …
model systems: the hydrogen molecule dimer, the interaction of hydrogen fluoride with a …
Path-integral calculation of the second dielectric and refractivity virial coefficients of helium, neon, and argon
We present a method to calculate dielectric and refractivity virial coefficients using the path-
integral Monte Carlo formulation of quantum statistical mechanics and validate it by …
integral Monte Carlo formulation of quantum statistical mechanics and validate it by …
Equation of state and optical properties of warm dense helium
We investigate the physical properties of warm dense helium under the conditions found in
the atmospheres of cool white dwarfs using both a chemical model and ab initio simulations …
the atmospheres of cool white dwarfs using both a chemical model and ab initio simulations …
The effect of intermolecular interactions on the electric properties of helium and argon. III. Quantum statistical calculations of the dielectric second virial coefficients
The second dielectric virial coefficients of helium and argon are investigated using a fully
quantum statistical approach and recent accurate ab initio results for the interatomic …
quantum statistical approach and recent accurate ab initio results for the interatomic …