adiabatic electron affinities ~EAs! and electronic state splittings of the halogen atom in the neutral clusters formed by photodetachment. These results are compared with simulated annealing calculations using model potentials for the anion and neutral clusters, making use of the neutral and anion pair potentials determined from previous work on the diatomic rare gas‐halide atom complexes @Y. Zhao, I. Yourshaw, G. Reiser, C. C. Arnold, and D. M. Neumark, J. Chem. Phys. 101, 6538 ~1994!#. A simple first-order degenerate perturbation theory model@W. G. Lawrence and V. A. Apkarian, J. Chem. Phys. 101, 1820 ~1994!# of the neutral cluster potentials was found to agree well with the size-dependent splitting of the halogen 2 P3/2 state observed in the ZEKE spectra. However, the binding energies calculated from the pair potentials alone were found to be inconsistent with the experimental electron affinities, and it was necessary to include various nonadditive terms in the simulated annealing calculations to obtain reasonable agreement with experiment. Many-body induction in the anion clusters was found to be the dominant nonadditive effect. The exchange quadrupole effect—i.e., the interaction of the exchange induced electron charge distribution distortion among argon atoms with the halide charge—was also found to be important. This comparison between experiment and theory provides a sensitive probe of the importance of nonadditive effects in weakly bound clusters. © 1996 American Institute of Physics. @S0021-9606~96!01426-2#

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Many‐body effects in weakly bound anion and neutral clusters: Zero electron kinetic energy spectroscopy and threshold photodetachment spectroscopy of ArnBr− (n=2–9) and ArnI− (n=2–19)

Theory for the electron affinity of clusters of rare gas atoms and polar molecules

The role of local environment relaxation is studied in calculating the rates of elementary processes in vapor-liquid systems consisting of dipole molecules. It is accepted that the intermolecular interaction potential of reaction system components includes dipole-dipole and Lennard-Jones terms. Two limiting cases of short and long characteristic times of an elementary reaction are considered relative to the thermal progressive and rotational motions of neighboring dipole molecules. It is shown that the condition of long characteristic times for elementary reactions that correspond to the concept of activated complex activity distorts the properties of a system. Good correspondence is obtained for the temperature dependence of the water self-diffusion coefficient.

Role of local environment relaxation in calculating the rates of elementary processes in vapor-liquid systems

The molecular model of a polar liquid based on the lattice gas theory was used to study the liquid—gas phase equilibrium. In this theory, the key unknown variables are the probabilities of various mutual pair positions of the molecules. The molecules are considered as non-polarizable point dipoles. The intermolecular interaction potential includes a dipole—dipole component depending on the molecular orientation and the Lennard-Jones contribution stabilizing the system with dipole interactions. The theory provides qualitative agreement with experimental data on the water—vapor equilibrium.

Lattice model of a polar liquid

A number of properties of liquids with polar molecules are considered using water and ammonia as examples in the discrete approach, i.e., placing the centers of molecules on nodes of a particular lattice while assuming different orientations of the molecules. Different experimental properties are explained by different assumptions concerning the average values of pair orientations of adjacent molecules. Rather than using a uniform thermodynamic distribution over orientations to study fast processes related to the formation and migration of solvated electrons, a quasi-chemical approximation of the lattice gas model is used to calculate the thermodynamic properties of a liquid.

Discrete models for describing photophysical and thermodynamic properties of polar liquids

We examine the attractive interaction between an excess electron and the dipole moments of polar molecules forming a cluster or a liquid. This interaction determines the size dependence of the electron affinity of these clusters. We use the polarizable electropole model for the molecules and include interactions between the permanent and induced dipole moments. Thus, we obtain that the interaction between the excess electron and the molecules is strongly decreased by the induced polarization of the bound electrons, which is opposed to the permanent dipole moments and makes a dielectric screening. Note that previous calculations of the electron affinity of clusters of polar molecules resulted in much larger vertical detachment energies of the excess electron than observed in the experiment. This error is due to the use of an unphysical pair‐potential approximation, which neglects the interaction between the permanent dipole moments and induced dipole moments. Thus the attractive interaction between the exc...

Electron affinity of clusters and liquids of polar molecules: Theory of many‐body polarization interactions

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Electron affinity of clusters and liquids of polar molecules: Theory of many‐body polarization interactions