Magnetometer cell wall coat molecules play an important role in preserving the life-time of pumped alkali metal atoms for use in magnetometers that are capable of measuring very small magnetic fields. The goal of this study is to help rationalise the design of the cell coat molecules. Rubidium-87 is studied in terms of its interaction with three template cell coat molecules; ethane, ethene and methyltrichlorosilane (MeTS). Ab initio electronic structure methods are applied to investigate the effect that the coat molecules have on the 2S ground state and 2P excited state of 87Rb. We find that, from the ab initio results, the three template molecules have differing effects with MeTS having the largest effect on the ground state and ethane or ethene having the largest effect on the non-degenerate excited states.
Optimised geometries of 87Rb with the three template coat molecules
Optimised geometries of Rb-ethane, Rb-ethene and Rb-MeTS at the MP2/Def2-TZVP level of theory.