title: Confirming a predicted selection rule in inelastic neutron scattering spectroscopy: the quantum translator-rotator H2 entrapped inside C60.
abstract: We report an inelastic neutron scattering (INS) study of a H2 molecule encapsulated inside the fullerene C60 which confirms the recently predicted selection rule, the first to be established for the INS spectroscopy of aperiodic, discrete molecular compounds. Several transitions from the ground state of para-H2 to certain excited translation-rotation states, forbidden according to the selection rule, are systematically absent from the INS spectra, thus validating the selection rule with a high degree of confidence. Its confirmation sets a precedent, as it runs counter to the widely held view that the INS spectroscopy of molecular compounds is not subject to any selection rules.
authors.affiliation: Department of Chemistry, New York University, New York, New York 10003, USA.
authors.forename: Minzhong
authors.initials: M
authors.lastname: Xu
authors.affiliation: Institut Laue-Langevin, BP 156, 38042 Grenoble, France.
authors.forename: Mónica
authors.initials: M
authors.lastname: Jiménez-Ruiz
authors.affiliation: Institut Laue-Langevin, BP 156, 38042 Grenoble, France.
authors.forename: Mark R
authors.initials: MR
authors.lastname: Johnson
authors.affiliation: Institut Laue-Langevin, BP 156, 38042 Grenoble, France.
authors.forename: Stéphane
authors.initials: S
authors.lastname: Rols
authors.affiliation: Department of Chemistry, New York University, New York, New York 10003, USA.
authors.forename: Shufeng
authors.initials: S
authors.lastname: Ye
authors.affiliation: School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom.
authors.forename: Marina
authors.initials: M
authors.lastname: Carravetta
authors.affiliation: School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom.
authors.forename: Mark S
authors.initials: MS
authors.lastname: Denning
authors.affiliation: Department of Chemistry, Columbia University, New York, New York 10027, USA.
authors.forename: Xuegong
authors.initials: X
authors.lastname: Lei
authors.affiliation: Department of Chemistry, New York University, New York, New York 10003, USA and NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China.
authors.forename: Zlatko
authors.initials: Z
authors.lastname: Bačić
authors.affiliation: School of Physics & Astronomy, University of Nottingham, Nottingham NG7 2RD, United Kingdom.
authors.forename: Anthony J
authors.initials: AJ
authors.lastname: Horsewill