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Volume 122, Issue 19, 15 May 2005
122(2005); http://dx.doi.org/10.1063/1.1917817View Description Hide Description
Monte Carlo simulations are used to examine the cooperative creation of a polar state in fluids of two-state particles with nonzero dipole in the excited state. With lowering temperature such systems undergo a second-order transition from nonpolar to polar, paraelectric phase. The transition is accompanied by a dielectric anomaly of polarization susceptibility increasing by three orders of magnitude. The paraelectric phase is then followed by a formation of a nematic ferroelectric which further freezes into a fcc ferroelectric crystal by a first-order transition. A mean-field model of phase transitions is discussed.
The triplet channel in the photodissociation of ozone in the Hartley band: Classical trajectory surface hopping analysis122(2005); http://dx.doi.org/10.1063/1.1925608View Description Hide Description
The triplet channel in the photodissociation of ozone in the Hartley band, , is investigated by means of a classical trajectory surface hopping method using ab initio diabatic potential energy surfaces for the and the states. Because of the strong recoil in the state along the breaking O–O bond, is produced with a high rotational energy. The nonadiabatic transition probability depends markedly on the coordinate along the crossing seam. As a consequence a unique correlation is found between the internuclear geometry at the crossing and the final vibrational state of . The calculated distribution of the translational energy is in good accord with the measured distribution.