Monte Carlo Simulations of the Structures and Optical Absorption Spectra of AlAr(sub N) Clusters

Abstract

Classical Monte Carlo simulation techniques have been used in conjunction with recently devised spectral methods for constructing the ground and low-lying excited state potential energy surfaces of atomic aggregates to predict the structures and optical absorption spectra of AlAr(sub N) clusters. The new spectral theory properly accounts for the change in electronic state character encountered in avoided crossings of diatomic adiabatic states and of the associated AlAr(sub N) aggregate states, in contrast to strictly pairwise-additive methods such as the Balling and Wright model, which constitute special limiting cases of the general spectral theory.

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Document Details

Document Type
Technical Report
Publication Date
Apr 30, 1998
Accession Number
ADA408581

Entities

People

  • Jeffery A. Sheehy
  • Jerry A. Boatz
  • Peter W. Langhoff

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Absorption
  • Absorption Spectra
  • Air Force
  • Air Force Research Laboratories
  • Chemistry
  • Coordinate Systems
  • Electronic States
  • Energy
  • Ground State
  • High Performance Computing
  • Military Research
  • Monte Carlo Method
  • Optical Absorption
  • Potential Energy
  • Simulations
  • Spectra
  • Spin-Orbit Interaction

Fields of Study

  • Physics

Readers

  • Quantum Chemistry
  • Theoretical Analysis.

Technology Areas

  • Microelectronics