Formaldehyde: Electronic Structure Calculations for the S(0) and T(1) States

Abstract

Many-body perturbation theory (MBPT) and coupled-cluster method calculations are reported for the S sub 0 (X1A1) and T sub 1 (a3A") electronic states of formaldehyde. The structural parameters for the S sub 0 minimum (R sub CH = 1.102 Angstroms, R sub CO = 1.211 Angstroms, HCH = 116.2 deg) and the T sub 1 minimum (R sub CH = 1.085 Angstroms, R sub CO = 1.327 Angstroms, HCH = 118 deg, "out-of-plane" angle = 37 deg 12 min) agree well with experimentally deduced values. Calculated heats of reaction for dissociation to radical products and molecular products agree well with literature values. The energy barriers for dissociation to molecular products and rearrangement to hydroxycarbene are presented. Vertical and adiabatic transition energies are reported for S sub 0 -> T sub 1, while a vertical transition energy for S sub 0 -> S sub 1 is reported.

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Document Details

Document Type
Technical Report
Publication Date
Jul 15, 1981
Accession Number
ADA107016

Entities

People

  • Gary D. Bent
  • George D. Purvis
  • George F. Adams
  • Rodney J. Bartlett

Organizations

  • Battelle Memorial Institute

Tags

Communities of Interest

  • Energy and Power Technologies
  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Carbon Monoxide
  • Chemical Compounds
  • Chemical Dissociation
  • Chemical Reaction Properties
  • Chemical Reactions
  • Chemistry
  • Computational Chemistry
  • Computational Science
  • Decomposition
  • Dissociation
  • Electronic States
  • Electronic Structure Theory
  • Magneto Optical Traps
  • Molecular Orbital Theory
  • New York
  • Quantum Chemistry
  • Wave Functions

Fields of Study

  • Chemistry
  • Physics

Readers

  • Quantum Chemistry

Technology Areas

  • Microelectronics