Mathematical Challenges from Theoretical/Computational Chemistry (1995) / Chapter Skim
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The Emergence of Computational Chemistry
The Emergence of Computational Chemistry
Pages 13-18
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From page 13... ...
These calculations verified that solutions to the Schrodinger equation quantitatively reproduced experimentally observed features of simple systems such as the helium atom and the hydrogen molecule. Approximate solutions for larger systems and exact solutions to simple model problems allowed chemists and physicists to make qualitative explanations of spectra, structure, and reactivity of all types of matter.
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From page 14... ...
- . ~: The: Schrodinger wave equation adapts naturally~to the descr~pti~on~ofmany;~mmually }nterac1:lng ~ par.t~cl~.: ~e;.case~::most pr,2,o,'minen,t,~ co""si..d,,,e,'r~ ~n"~e' s' ' ':is 'h' ' of ' :wo r ' el' '' ' s,' ~ere ~ : :~' .
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From page 15... ...
obtained using quantum chemical methods of solution of the electronic Schrodinger equation. The Schrodinger equation for nuclear motion is solved subject to a scattering boundary condition, which takes the form of coupled differential, integro-differential, algebraic, or integral equation systems.
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From page 16... ...
The practical disadvantage is that only structural types previously encountered in smaller molecules can be parameterized for larger molecules, so many parameters remain unknown. The conceptual disadvantage is that this is no longer a first principles theory and the connection to the Schrodinger equation is unclear.
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From page 17... ...
Over the years, efforts have focused on improving methods to estimate reaction barriers and properties of the reactants, and these have required better solutions of the electronic and nuclear transition states. The roots of much of the mathematics now finding application to computational chemistry extend back at least to the eighteenth or nineteenth century, although, as illustrated in Chapters 3 and 4 of this report, the most up-to-date developments in the mathematical sciences can also be very natural tools.
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