Electric Dipole-Magnetic Dipole Polarizability and Anapole Magnetizability of Hydrogen Peroxide as Functions of the HOOH Dihedral Angle

PELLONI, S.; PROVASI, P.F.; PAGOLA, G.I.; FERRARO, M.B.; LAZZERETTI, P.

JOURNAL OF PHYSICAL CHEMISTRY A

AMER CHEMICAL SOC

Lugar: Washington; Año: 2017 vol. 121 p. 9369 - 9376

1089-5639

The trace of tensors that account for chiroptical response of the H2O2 molecule is a function of the HO-OH dihedral angle. It vanishes at 0° and 180°, due to the presence of molecular symmetry planes, but also for values in the range 90-100° of this angle, in which the molecule is unquestionably chiral. Such an atypical effect is caused by counterbalancing contributions of diagonal tensor components with nearly maximal magnitude but opposite sign, determined by electron flow in open or closed helical paths, and associated with induced electric and magnetic dipole moments and anapole moments. For values of dihedral angle external to the 90-100° interval, the helical paths become smaller in size, thus reducing the amount of cancellation among diagonal components. Shrinking of helical paths determines the appearance of extremum values of tensor traces approximately at 50° and 140° dihedral angles.