Potential Energy Surfaces and Stability of High Energy Content Excited Bound Clusters

Abstract

Our work moved along three directions whose choice was made in order to increase our understanding of the concepts of molecular energy content and stability. The direction involved first the computation of accurate adiabatic potential energy surfaces (PES) and vibrational analysis of high energy content clusters in ground and excited states in geometries of intramolecular charge transfer which give rise to closely avoided regions. These geometries are predicted a priori according to our published maximum ionicity in the excited state (MIES) theory. Keywords: Bound excited states, Tetrahydrogen, Ionic clusters.

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Document Details

Document Type
Technical Report
Publication Date
Jun 18, 1990
Accession Number
ADA224611

Entities

People

  • C. A. Nicolaides

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Charge Transfer
  • Chemistry
  • Couplings
  • Crossings
  • Energy
  • Energy Storage
  • Geometry
  • Ground State
  • High Energy
  • Ionic Crystals
  • Molecules
  • Physical Chemistry
  • Potential Energy
  • Rocket Oxidizers
  • Spectra
  • Vibrational Spectra

Readers

  • Quantum Chemistry
  • Systems Analysis and Design