Each of these studies therefore suggests that the specific interactions between the alkali metal atoms and the surface coating molecules may be key to understanding how the choice of coating influences magnetometer cell performance. In this work we present ab initio quantum chemical computations to study the interactions between an alkali atom and cell wall coat molecules, that aim to help rationalise the design and fabrication of magentometer cell coats. We consider the template molecules ethane (to represent an alkane), ethene (an alkene) and methytrichlorosilane (MeTS) (an organochlorosilane). The purpose of this study is to aid in the design of a better and more consistently applied cell coat than a saturated alkyl chain, that can be easily fabricated and that would be stable at high temperature, a characteristic desired for SERF magnetometers. In this study we focus on the ground state (5 2 S) and three degenerate excited states (5 2 P) of 87 Rb. Specifically we study the effect of the electric field due to the coat molecule on the ground and excited states of 87 Rb.