Caesium hydride: MS-CASPT2 potential energy curves and A(1)Σ(+)→X(1)Σ(+) absorption/emission spectroscopy.

Title Caesium hydride: MS-CASPT2 potential energy curves and A(1)Σ(+)→X(1)Σ(+) absorption/emission spectroscopy.
Authors Škoviera, J.; Neogrády, P.; Louis, F.; Pitoňák, M.; Černušák, I.
Journal J Chem Phys
DOI 10.1063/1.4978065
Abstract

Correlated ab initio methods (CASPT2 and CCSD(T)) in conjunction with the ANO-RCC basis sets were used to calculate potential energy curves (PECs) of the ground, valence, and Rydberg electronic states of CsH with the inclusion of the scalar relativistic effects. The spectroscopic constants of bound states were calculated from the PECs and compared with previous theoretical and/or available experimental data. Absorption and emission spectra arising from the transition between X(1)Σ(+) and A(1)Σ(+) states were modelled using vibrational and rotational energy levels and corresponding nuclear wave functions obtained via the direct numerical integration of one-dimensional rovibrational Schrödinger equation in the CASPT2/ANO-RCC electronic potentials. The anharmonic shape of the A(1)Σ(+) potential and the shape of the pertinent vibrational wave functions have an interesting impact on the final shape of the spectrum and result in the complicated fine structure of individual emission bands.

Citation Škoviera, J.; Neogrády, P.; Louis, F.; Pitoňák, M.; Černušák, I..Caesium hydride: MS-CASPT2 potential energy curves and A(1)Σ(+)→X(1)Σ(+) absorption/emission spectroscopy..

Related Elements

Cesium

See more Cesium products. Cesium (or Caesium) (atomic symbol: Ce, atomic number: 55) is a Block S, Group 1, Period 6 element with an atomic weight of 132.9054519. The number of electrons in each of Cesium's shells is 2, 8, 18, 18, 8, 1 and its electron configuration is [Xe]6s1. Cesium Bohr ModelThe cesium atom has a radius of 265 pm and a Van der Waals radius of 343 pm. Cesium is a member of the alkali group of metals. It is one of three metals that occur as a liquid at room temperature, the others being mercury and gallium. Elemental CesiumCesium's main commercial source is pollucite ore; however, it is also found in beryl, avogadrite, pezzottaite, and londonite. Cesium was discovered by Robert Bunsen and Gustav Kirchhoff in 1860 and first isolated by Carl Setterberg in 1882. In its elemental form, cesium has a silvery gold appearance. The word Cesium originates from the Latin word "caesius," meaning "sky blue," which refers to the vibrant blue lines in its spectrum.