Direct path integral estimators for isotope fractionation ratios

Direct path integral estimators for isotope fractionation ratios.

Fractionation of isotopes among distinct molecules or phases is a quantum effect which is often exploited to obtain insights on reaction mechanisms, biochemical, geochemical, and atmospheric phenomena. Accurate evaluation of isotope ratios in atomistic simulations is challenging, because one needs to perform a thermodynamic integration with respect to the isotope mass, along with time-consuming...

Path integral evaluation of equilibrium isotope effects.

A general and rigorous methodology to compute the quantum equilibrium isotope effect is described. Unlike standard approaches, ours does not assume separability of rotational and vibrational motions and does not make the harmonic approximation for vibrations or rigid rotor approximation for the rotations. In particular, zero point energy and anharmonicity effects are described correctly quantum...

Isotope Effects, Isotope Separation and Isotope Fractionation

Experimental Evidence for Isotope Fractionation during Planetary

DIFFERENTIATION. A. Shahar K. Ziegler, E. D. Young, A. Ricolleau, C. A. Macris, E. A. Schauble and Y. Fei, Geophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Rd. NW, Washington D.C. 20015, [email protected], Institute of Geophysics and Space Physics, UCLA, 603 Charles Young Drive East, Los Angeles, CA, 90095, Department of Earth and Space Sciences, UCLA, 595 Charles You...

Wavelength dependence of isotope fractionation

Wavelength dependence of isotope fractionation in N2O photolysis J. Kaiser, T. Röckmann, C. A. M. Brenninkmeijer, and P. J. Crutzen 3 Abteilung Chemie der Atmosphäre, Max-Planck-Institut für Chemie, Mainz, Germany Bereich Atmosphärenphysik, Max-Planck-Institut für Kernphysik, Heidelberg, Germany Center for Atmospheric Sciences, Scripps Institution of Oceanography, University of California, San ...