title: The first-principles multi-component molecular orbital approach to bound states of positron with the 2-deoxyglucose molecule as a reagent of positron emission tomography.
abstract: Characteristic features of the positron binding properties of 2-deoxyglucose molecules of C(6)H(11)O(5)F and C(6)H(11)O(6)(-), which are used as reagents of positron emission tomography (PET), are discussed based on the results obtained by a first-principles multi-component molecular orbital calculation. This method can take the positron-electron coupling into account under the mean-field approximation. Due to the large electronic polarization, the positron affinity of anionic C(6)H(11)O(6)(-) is much greater than that of neutral C(6)H(11)O(5)F.
authors.affiliation: Quantum Chemical Physics Division, International Graduate School of Science, Yokohama City University, 22-2 Seto, Kanazawa, Yokohama 236-0027, Japan. PRESTO, Japan Science and Technology Agency (JST), Honcho 4-1-8, Kawaguchi, Saitama 332-0012, Japan.
authors.forename: Masanori
authors.initials: M
authors.lastname: Tachikawa