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Ariel - Volume 1 Number 3

Copyright 1969 Arie

Variational Transition State Theory Evaluation Of The Rate Constant For Proton Transfer In A Polar Solvent

Variational transition state theory (VTST) is used to calculate rate constants for a model proton transfer reaction in a polar solvent. We start from an explicit description of the reacting solute in a solvent, and we model the effects of solvation on the reaction dynamics by a generalized Langevin equation (GLE) for the solute. In this description, the effects of solvation on the reaction energetics are included in the potential of mean force, and dynamical, or nonequilibrium, solvation is included by solvent friction. The GLE solvation dynamics are approximated by a collection of harmonic oscillators that are linearly coupled to the coordinates of the reacting system. This approach is applied to a model developed by Azzouz and Borgis [J. Chem. Phys. 98, 7361 (1993)] to represent proton transfer in a phenol-amine complex in liquid methyl chloride. In particular, semiclassical VTST, including multidimensional tunneling contributions, is applied to this model with three explicit solute coordinates and a multioscillator GLE description of solvation to calculate rate constants. We compare our computed rate constants and H/D kinetic isotope effects to previous calculations using other approximate dynamical theories, including approaches based on one-dimensional models, molecular dynamics with quantum transitions, and path integrals. By examining a systematic sequence of 18 different sets of approximations, we clarify some of the factors (such as classical vibrations, harmonic approximations, quantum character of reaction-coordinate motion, and nonequilibrium solvation) that contribute to the different predictions of various approximation schemes in the literature. (C) 2001 American Institute of Physics

Unbiased Cosmological Parameter Estimation from Emission Line Surveys with Interlopers

The galaxy catalogs generated from low-resolution emission line surveys often contain both foreground and background interlopers due to line misidentification, which can bias the cosmological parameter estimation. In this paper, we present a method for correcting the interloper bias by using the joint-analysis of auto- and cross-power spectra of the main and the interloper samples. In particular, we can measure the interloper fractions from the cross-correlation between the interlopers and survey galaxies, because the true cross-correlation must be negligibly small. The estimated interloper fractions, in turn, remove the interloper bias in the cosmological parameter estimation. For example, in the Hobby-Eberly Telescope Dark Energy Experiment (HETDEX) low-redshift ($z<0.5$) [O II] $\lambda3727${\AA} emitters contaminate high-redshift ($1.9<z<3.5$) Lyman-$\alpha$ line emitters. We demonstrate that the joint-analysis method yields a high signal-to-noise ratio measurement of the interloper fractions while only marginally increasing the uncertainties in the cosmological parameters relative to the case without interlopers. We also show the same is true for the high-latitude spectroscopic survey of Wide-Field Infrared Survey Telescope (WFIRST) mission where contamination occurs between the Balmer-$\alpha$ line emitters at lower redshifts ($1.1<z<1.9$) and Oxygen ([O III] $\lambda5007${\AA}) line emitters at higher redshifts ($1.7<z<2.8$).Comment: 36 pages, 26 figure