New Anionic States of the Lithium Trimer

Abstract

Anionic states of Li3 were studied theoretically using a full-valence complete active space (CAS) self-consistent field (SCF) approach to explore their potential energy surfaces followed by quadratic configuration interaction (QCI) with single, double, and approximate triple excitations (SD(T)) calculations to more accurately determine relative energies and electron detachment energies. In addition to the known 1 sigma g + state, one triplet (3A2') and two quintet (5Al and 5A2') states were found to be relatively low-lying and electronically and geometrically stable in D3h geometries. All of these states remain electronically stable in C2v and D infinity h geometries. Hence, they are amenable to photoelectron spectroscopy detection. Preliminary CAS SCF results for the valence isoelectronic Na3- are also reported.

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Document Details

Document Type
Technical Report
Publication Date
Apr 22, 1994
Accession Number
ADA278832

Entities

People

  • Jack Simons
  • Maciej Gutowski

Organizations

  • University of Utah

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Alkali Metals
  • Atoms
  • Chemical Reactions
  • Chemistry
  • Detection
  • Electron Density
  • Electronic States
  • Electrons
  • Energy
  • Energy Bands
  • Excitation
  • Geometry
  • Ground State
  • Photoelectrons
  • Potential Energy
  • Spectroscopy

Fields of Study

  • Physics

Readers

  • Molecular Photonics/Laser Physics
  • Quantum Chemistry

Technology Areas

  • Microelectronics
  • Space