Path integral evaluation of equilibrium isotope effects
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We investigate the ground state properties of large atoms and quantum dots described by a d-dimensional N-body Hamiltonian of confinement ZV. In atoms, d = 3 and V is the Coulomb interaction; in dots, d = 2 and V is phenomenologically determined. We expres ...
An anisotropic a posteriori error estimate is derived for a finite element discretization of the wave equation in two space dimensions. Only the error due to space discretization is considered, and the error estimates are derived in the nonnatural L-2(0, T ...
The path integral methodology for computation of the equilibrium isotope effect is described and applied to three [1,5] sigmatropic hydrogen shift reactions. An efficient estimator for the derivative of the free energy is used, which shortens the computati ...
The quantum instanton approximation is used to compute kinetic isotope effects for intramolecular hydrogen transfer in cis-1,3-pentadiene. Due to the importance of skeleton motions, this system with 13 atoms is a simple prototype for hydrogen transfer in e ...
The contribution of the solvation energies to the assembly of polynuclear helicates reduces the free energy of intermetallic repulsion, DEMM, in condensed phase to such an extent that stable D3-symmetrical tetranuclear lanthanide-containing triplestranded ...
In this thesis we describe a path integral formalism to evaluate approximations to the probability density function for the location and orientation of one end of a continuum polymer chain at thermodynamic equilibrium with a heat bath. We concentrate on th ...
A general method for the direct evaluation of the temperature dependence of the quantum-mechanical reaction rate constant in many-dimensional systems is described. The method is based on the quantum instanton approximation for the rate constant, thermodyna ...
We consider an elastic chain at thermodynamic equilibrium with a heat bath, and derive an approximation to the probability density function, or pdf, governing the relative location and orientation of the two ends of the chain. Our motivation is to exploit ...
Recent experiments have confirmed the importance of nuclear quantum effects even in large biomolecules at physiological temperature. Here we describe how the path integral formalism can be used to describe rigorously the nuclear quantum effects on equilibr ...
A generic integral equation and method of moments formulation is presented for laterally bounded stratified media including planar metallization. The main asset of the developed approach is its flexibility, as it encompasses generic lateral boundary condit ...