AB Initio Study of the Electronic Magnetic Circular Dichroism Spectrum in Acetylene: The B Prime from X Prime and 1(1)B sub 2 from X Prime Transactions

Abstract

This study utilizes a newly implemented method based on first-order perturbation theory for calculating a priori, the electronic magnetic circular dichroism (MCD) spectra in molecules. The band intensity is assumed to come entirely from the Beta-term in the MCD equations of Stephens, which explicitly includes a first-order perturbation correction to the two electronic states involved in the transition. The wave functions are determined using as initio quantum chemical techniques including state-averaged CASSCF and multireference C1.050750

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Document Details

Document Type
Technical Report
Publication Date
Jan 15, 1991
Accession Number
ADA233485

Entities

People

  • Cary F. Chabalowski
  • George F. Adams
  • James O. Jensen

Organizations

  • Ballistic Research Laboratory

Tags

Communities of Interest

  • Advanced Electronics
  • Energy and Power Technologies
  • Materials and Manufacturing Processes
  • Weapons Technologies

DTIC Thesaurus Topics

  • Absorption
  • Absorption Spectra
  • Acetylenes
  • Alkynes
  • Angular Momentum
  • Chemistry
  • Electronic States
  • Energy Bands
  • Engineering
  • Equations
  • Jet Propulsion
  • Mechanical Engineering
  • Military Research
  • Orbital Angular Momentum
  • Plastic Explosives
  • Spectra
  • X Band

Fields of Study

  • Physics

Readers

  • Calculus or Mathematical Analysis
  • Quantum Chemistry

Technology Areas

  • Microelectronics
  • Quantum Computing