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DRAFT March 24, 2004 Molecular Calculations with Two-Center Correlated Orbitals
 

Summary: DRAFT March 24, 2004
Molecular Calculations with Two-Center Correlated Orbitals
Marlan O. Scully,1, 2
Roland E. Allen,2
Yusheng Dou,1, 2
Kishore T.
Kapale,1, 2
Moochan Kim,1, 2
Goong Chen,3
and Anatoly Svidzinsky2
1
Department of Chemistry and Center for Ultrafast Laser Applications, Princeton University, Princeton, NJ 08544
2
Department of Physics and Institute for Quantum Studies, Texas A&M University, TX 77843
3
Department of Mathematics and Institute for Quantum Studies, Texas A&M University, TX 77843
The usual building blocks of molecular orbital theory are one-center atomic orbitals. If we instead
use two-center orbitals derived from the exact solution for H+
2 , a simple calculation of the H2
binding energy yields 4.5 eV, with a Hylleraas correlation factor having no adjustable parameters.

  

Source: Allen, Roland E. - Department of Physics and Astronomy, Texas A&M University

 

Collections: Physics