title: Electron Spectroscopy and Computational Studies of Dimethyl Methylphosphonate.
abstract: Dimethyl methylphosphonate (DMMP) is one of the most widely used molecules to simulate chemical warfare agents in adsorption experiments. However, the details of the electronic structure of the isolated molecule have not yet been reported. We have directly probed the occupied valence and core levels using gas phase photoelectron spectroscopy and the unoccupied states using near-edge X-ray absorption fine structure (NEXAFS) spectroscopy. Density functional theory (DFT) calculations were used to study the electronic structure, assign the spectral features, and visualize the molecular orbitals. Comparison with parent molecules shows that valence and core-level binding energies of DMMP follow trends of functional group substitution on the P center. The photoelectron and NEXAFS spectra of the isolated molecule will serve as a reference in studies of DMMP adsorbed on surfaces.
authors.affiliation: Chemical Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States.
authors.forename: Ashley R
authors.initials: AR
authors.lastname: Head
authors.forename: Roman
authors.initials: R
authors.lastname: Tsyshevsky
authors.affiliation: Chemical Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States.
authors.forename: Lena
authors.initials: L
authors.lastname: Trotochaud
authors.forename: Bryan
authors.initials: B
authors.lastname: Eichhorn
authors.forename: Maija M
authors.initials: MM
authors.lastname: Kuklja
authors.affiliation: Chemical Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States.
authors.forename: Hendrik
authors.initials: H
authors.lastname: Bluhm