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Laser Generation of Excitons and Fluorescence in Anthracene Crystals
Experimental and theoretical studies are reported of the short‐lived and delayed fluorescence of anthracene single crystals, excited by single‐ and double‐photon absorption. A giant‐pulse ruby laserExpand
Radiationless Transitions in Polyatomic Molecules. I. Calculation of Franck—Condon Factors
Radiationless transitions between two electronic states are studied for a system consisting of a polyatomic molecule in a medium where vibrational relaxation is rapid. The transition rate is thenExpand
Radiationless Transitions in Polyatomic Molecules. II. Triplet‐Ground‐State Transitions in Aromatic Hydrocarbons
The theory of Part I is applied to nonradiative transitions from the lowest triplet state to the ground state of aromatic hydrocarbons. A previously communicated empirical relation between tripletExpand
Theory of Intersystem Crossing in Aromatic Hydrocarbons
The electronic matrix elements governing intersystem crossing in aromatic hydrocarbons are derived and evaluated. The derivation is equivalent to Fano's treatment of resonance scattering. It is shownExpand
Kinetic isotope effects for concerted multiple proton transfer: a direct dynamics study of an active-site model of carbonic anhydrase II.
TLDR
The results suggest that the two-water bridge is present in low concentrations but makes a substantial contribution to proton transport because of its high efficiency and invalidates the standard method to distinguish tunneling and over-barrier transfer. Expand
Charge-transfer excitons in anthracene crystals. A theoretical investigation of their optical absorption and thermal dissociation☆
Abstract The Fourier-transform method of calculating polarization energies is used to evaluate the energies of electron-hole pairs in anthracene crystals as a function of separation. Each aromaticExpand
Direct-Dynamics Approaches to Proton Tunneling Rate Constants. A Comparative Test for Molecular Inversions and an Application to 7-Azaindole Tautomerization
Tunneling rate constants as a function of temperature are calculated for (a) three medium-size molecules undergoing inversion:  oxiranyl, dioxolanyl, and aziridine, together with their monodeuteroExpand
Entanglement and co-tunneling of two equivalent protons in hydrogen bond pairs.
TLDR
It is shown that, under normal conditions, the two porphycene protons are highly entangled, which may have interesting applications, and the mechanism of double-proton tunneling is found to be predominantly concerted. Expand
On the relation between radiative and nonradiative transitions in molecules
Abstract The first-order perturbation description appropriate to a given radiationless transition is related to the structure and decay rate of a spectroscopic signal.
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