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Artificial Intelligence in Quantum Intramolecular Dynamics with Application to a Heavy Central Mass Problem


Lederman, Steven Mark (1988) Artificial Intelligence in Quantum Intramolecular Dynamics with Application to a Heavy Central Mass Problem. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/8333-3M02.


This dissertation consists in effect, of three parts, each involving some aspect of intramolecular vibrational relaxation. The first section contains simple approximate statistical formulas for the density of vibrational and rovibrational states by symmetry type for non-linear molecules. A modified Whitten-Rabinovitch estimate of the density of states by symmetry type for linear molecules is also derived. Sample calculations are given, which serve to demonstrate the accuracy of all formulas given. In the second section, a 4-coordinate model is presented and is used to treat the vibrational energy redistribution in a molecule with a heavy central metal atom. Local group modes are identified using perturbation theory, and their dynamical separation and importance in analyzing energy redistribution is noted. A comparison of classical and quantum calculations on the model system is also given. In the third section, artificial intelligence methods are used to treat the time-evolution of intramolecular quantum dynamics. Comparison is made of several AI search algorithms and of evaluation functions, proposed here, in an application to the study of quantum intramolecular vibrational relaxation. The methods developed are applied to an 11-coordinate heavy central mass problem and are used to treat both vibrational quantum beats and "dissipative" intramolecular energy transfer.

Item Type:Thesis (Dissertation (Ph.D.))
Subject Keywords:Chemistry
Degree Grantor:California Institute of Technology
Division:Chemistry and Chemical Engineering
Major Option:Chemistry
Thesis Availability:Public (worldwide access)
Research Advisor(s):
  • Marcus, Rudolph A.
Thesis Committee:
  • Bercaw, John E. (chair)
  • Marcus, Rudolph A.
  • Beauchamp, Jesse L.
  • Kuppermann, Aron
Defense Date:23 November 1987
Additional Information:Thesis title in 1988 commencement program -- Artificial Intelligence in Quantum Intromolecular Dynamics with Application to a Heavy Central Mass Problem -- is misspelled.
Record Number:CaltechTHESIS:03082013-103249804
Persistent URL:
Related URLs:
URLURL TypeDescription adapted for Chapter 1. adapted for Chapter 2. adapted for Chapter 3. adapted for Chapter 4. adapted for Chapter 5.
Default Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:7505
Deposited On:08 Mar 2013 19:00
Last Modified:31 Jan 2020 22:58

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