Ronald E. McNair Program


Brittney D. Smith
 Name: Brittney D. Smith
School: The University of Mississippi
Major: Chemistry
Mentor: Dr. Gregory S. Tschumper
Expected Graduation Date: May 2009 
Organizations & Honors: 
  • IMAGE Scholar 
  • Black Student Union 
  • National Organization of Black Chemists and Chemical Engineers 
  • Delta Sigma Theta Sorority, Inc.  
  • Mortar Board 
  • Ronald E. McNair Scholar 
E-MAIL: bdsmith6@olemiss.edu 

ABSTRACT

Identification of Compact Basis Sets for the Reliable Characterization of Higher-Order Correlation Effects in π-Type Interactions

The dimers of acetylene (H- C ≡ C- H)2, cyanogen (N ≡ C- C ≡ N)2 and diacetylene (H - C ≡ C- C ≡ C- H)2 were used to examine the basis set difference of higher-order correlation effects on π-type interactions. The parallel-displaced and t-shaped configurations were used for the cyanogen and diacetylene dimmers while the stacked and t-shaped configurations were used for the acetylene dimer. Intermolecular interaction energies were calculated each dimer configuration using the MP2, CCSDD or CCSD(T) methods in conjunction with 16 different basis sets in order to identify compact basis sets that accurately reproduce higher-order correlation corrections. Despite similarity of CCSD and CCSD(T) methods, the value is far less sensitive to basis sets than value. Also, the ANO 1+s basis set proves to be the best at this point in the research.