Multimode Modeling of the Water Molecule.

Abstract

This report presents three approaches to multimode modeling water vapor. These are (1) A correlated bender approach that treats fluctuations in the bend angle as well as correlations of the bending mode with the OH stretch mode. Only a single effective nuclear coordinate is used. (2) A model that treats all three vibrational degrees of freedom, mode-mode coupling as well as molecular rotation. In addition, the effects of centrifugal distortion are included in a nonperturbative manner. (3) A phenomenological approach based on the concept of fitting the A, B and C rotation matrices, both diagonal components, to the rotation-vibration energy levels. This approach, although phenomenological in nature is predictive.

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Document Details

Document Type
Technical Report
Publication Date
Aug 01, 1977
Accession Number
ADA047397

Entities

People

  • D. Rogovin
  • T. Stephens
  • W. Wilson

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Air Force
  • Air Force Facilities
  • Angular Momentum
  • Computer Programs
  • Eigenvalues
  • Eigenvectors
  • Energy
  • Energy Levels
  • Equations
  • Frequency
  • Ground State
  • Kinetic Energy
  • L Band
  • Moment Of Inertia
  • Momentum
  • Potential Energy
  • Water Vapor

Fields of Study

  • Physics

Readers

  • Computational Modeling and Simulation
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.
  • Structural Dynamics.