Wilson, Charles Woodrow (1970) Molecular stability and the H_2 + D_2 → 2HD four-center exchange reaction surface. Dissertation (Ph.D.), California Institute of Technology. http://resolver.caltech.edu/CaltechTHESIS:11192009-140720848
Partitions of the energy of the spin-coupling optimized GI wavefunctions of small systems are examined to isolate the factor responsible for chemical binding. One term, the contragradience energy, is found to dominate the binding energy in all cases. The magnitude of the contragradience energy is found to be insensitive to self-consistency effects; this property is used to extend the results to molecules too large for self-consistent calculation. Resonance, rotational barriers and the concept of a bond region are discussed in terms of the contragradience energy. Calculations of the reaction surface for the H_2 + D_2 → 2HD four-center exchange reaction are examined in terms of the contra-gradience energy.
|Item Type:||Thesis (Dissertation (Ph.D.))|
|Degree Grantor:||California Institute of Technology|
|Division:||Chemistry and Chemical Engineering|
|Thesis Availability:||Public (worldwide access)|
|Defense Date:||6 April 1970|
|Default Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Tony Diaz|
|Deposited On:||01 Dec 2009 19:13|
|Last Modified:||26 Dec 2012 03:19|
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