TITLE

Effective Hamiltonians for motions with disparate time scales: The quantum shell model and the classical statistical shell model

AUTHOR(S)
Kiang, Ching-Hwa; Goddard, William A.
PUB. DATE
January 1993
SOURCE
Journal of Chemical Physics;1/15/1993, Vol. 98 Issue 2, p1451
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The shell model of atomic polarizability is generalized to include a statistical distribution of shell states for each instantaneous configuration of the cores. Effective Hamiltonians for motions of the cores are derived for both quantum and classical descriptions of the shells. This extends the shell model into a formalism useful for molecular dynamics. The fluctuations of the shell positions account for London dispersion interactions. The resulting equations may also have applications to other systems containing motions with disparate time scales.
ACCESSION #
7632679

 

Related Articles

  • Numerical quantum propagation with time-dependent Hamiltonian. Zhu, Wusheng; Zhao, Xinsheng // Journal of Chemical Physics;12/1/1996, Vol. 105 Issue 21, p9536 

    A numerical method was proposed to propagate the quantum system with a time-dependent Hamiltonian. The propagator is composed of the time-independent-Hamiltonian-type multisplit forms, which becomes possible by realizing that the evolution operator has a close link with the time-shift operator....

  • Theoretical study of the dynamics of F+alkanethiol self-assembled monolayer hydrogen-abstraction reactions. Layfield, Joshua P.; Troya, Diego // Journal of Chemical Physics;4/7/2010, Vol. 132 Issue 13, p134307 

    The dynamics of the reactions of F atoms with octanethiol self-assembled monolayers (SAMs) has been studied using theoretical methods. F+SAM classical trajectories have been propagated directly using a quantum-mechanics (QM) /molecular-mechanics scheme in which the QM portion is described using...

  • Multiple-quantum dynamics in NMR: A directed walk through Liouville space. Munowitz, Michael; Pines, Alexander; Mehring, Michael // Journal of Chemical Physics;3/15/1987, Vol. 86 Issue 6, p3172 

    An approach to spin dynamics in systems with many degrees of freedom, based on a recognition of the constraints common to all large systems, is developed and used to study the excitation of multiple-quantum coherence under a nonsecular dipolar Hamiltonian. The exact equation of motion is...

  • Intramolecular vibrational energy redistribution from a high frequency mode in the presence of an internal rotor: Classical thick-layer diffusion and quantum localization. Manikandan, Paranjothy; Keshavamurthy, Srihari // Journal of Chemical Physics;8/14/2007, Vol. 127 Issue 6, p064303 

    We study the effect of an internal rotor on the classical and quantum intramolecular vibrational energy redistribution (IVR) dynamics of a model system with three degrees of freedom. The system is based on a Hamiltonian proposed by Martens and Reinhardt [J. Chem. Phys. 93, 5621 (1990)] to study...

  • A size extensive energy functional derived from a double configuration interaction approach: The role of N representability conditions. Kollmar, Christian // Journal of Chemical Physics;8/28/2006, Vol. 125 Issue 8, p084108 

    Starting from a configuration interaction (CI) approach including only doubly excited configurations, the corresponding energy functional is modified by introduction of a topological factor in the normalization condition of the CI coefficients in such a way that it gets inherently size...

  • Analytic dynamics of the Morse oscillator derived by semiclassical closures. Heatwole, Eric M.; Prezhdo, Oleg V. // Journal of Chemical Physics;6/28/2009, Vol. 130 Issue 24, p244111 

    The quantized Hamilton dynamics methodology [O. V. Prezhdo and Y. V. Pereverzev, J. Chem. Phys. 113, 6557 (2000)] is applied to the dynamics of the Morse potential using the SU(2) ladder operators. A number of closed analytic approximations are derived in the Heisenberg representation by...

  • Linear dynamical systems, coherent state manifolds, flows, and matrix Riccati equation. Berceanu, S.; Boutet de Monvel, L. // Journal of Mathematical Physics;Jun93, Vol. 34 Issue 6, p2353 

    The classical motion and the quantum evolution determined by linear Hamiltonians on coherent state manifolds of compact and noncompact Hermitian symmetric space structure are considered. A matrix Riccati equation, with opposite signs of the quadratic terms in the compact and noncompact cases,...

  • Estimating equilibrium properties from non-Hamiltonian dynamics. VandeVondele, Joost; Rothlisberger, Ursula // Journal of Chemical Physics;11/1/2001, Vol. 115 Issue 17, p7859 

    We derive an expression that enables the accurate estimation of equilibrium properties using non-Hamiltonian dynamics. The major advantage of our scheme is that a time average over a single non-Hamiltonian trajectory can be employed instead of an ensemble average. Hence, it can directly be used...

  • Multilayer formulation of the multiconfiguration time-dependent Hartree theory. Wang, Haobin; Thoss, Michael // Journal of Chemical Physics;7/15/2003, Vol. 119 Issue 3, p1289 

    A multilayer (ML) formulation of the multiconfiguration time-dependent Hartree (MCTDH) theory is presented. In this new approach, the single-particle (SP) functions in the original MCTDH method are further expressed employing a time-dependent multiconfigurational expansion. The Dirac-Frenkel...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics