Optimal finite-range atomic basis sets for liquid water and ice

Atomic Orbital Basis Sets for Molecular Interactions

In preparation for computational work with molecular orbitals written as linear combinaions of atomic orbitals, for first and second row atoms, we have developed a general procedure to parametrize linear combinations of Gaussian orbitals. We used a Gaussian transform, and a Gauss-Legendre quadrature, to express hydrogenic orbitals (with the correct long-range dependence for collisions) as contr...

Preconcentration and determination of palladium water samples by ionic liquid - dispersive liquid liquid microextraction combined with flame atomic absorption spectrometry

A simple, rapid and efficient dispersive liquid–liquid microextraction by use of ionic liquid (IL-DLLME)method, followed by flame atomic absorption spectrometry (FAAS) was developed for the preconcentrationand determination of palladium in water samples. In this method, an appropriate mixture of acetone and octylmethyl imidazolium hexafluorophosphate was injected rapidly into the aqueous sample...

FUZZY ORDERED SETS AND DUALITY FOR FINITE FUZZY DISTRIBUTIVE LATTICES

The starting point of this paper is given by Priestley’s papers, where a theory of representation of distributive lattices is presented. The purpose of this paper is to develop a representation theory of fuzzy distributive lattices in the finite case. In this way, some results of Priestley’s papers are extended. In the main theorem, we show that the category of finite fuzzy Priestley space...

Simulations of ice and liquid water over a range of temperatures using the fluctuating charge model

Liquid water oceans in ice giants

Aptly named, ice giants such as Uranus and Neptune contain significant amounts of water. While this water cannot be present near the cloud tops, it must be abundant in the deep interior. We investigate the likelihood of a liquid water ocean existing in the hydrogen-rich region between the cloud tops and deep interior. Starting from an assumed temperature at a given upper tropospheric pressure (...