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SUMMARY:Natural Population Analysis - Louis Lee (University of Cambridge)
DTSTART:20110218T153000Z
DTEND:20110218T160000Z
UID:TALK29711@talks.cam.ac.uk
CONTACT:Daniel Cole
DESCRIPTION:"A. E. Reed et al.\, J. Chem. Phys. 83\, 735 (1985) ":http://j
 cp.aip.org/resource/1/jcpsa6/v83/i2/p735_s1?isAuthorized=no\n\nA method of
  "natural population analysis" has been developed to calculate atomic char
 ges and orbital populations of molecular wave functions in general atomic 
 orbital basis sets. The natural analysis is an alternative to conventional
  Mulliken population analysis\, and seems to exhibit improved numerical st
 ability and to better describe the electron distribution in compounds of h
 igh ionic character\, such as those containing metal atoms. We calculated 
 ab initio SCF-MO wave functions for compounds of type CH3X and LiX (X=F\, 
 OH\, NH2\, CH3\, BH2\, BeH\, Li\, H) in a variety of basis sets to illustr
 ate the generality of the method\, and to compare the natural populations 
 with results of Mulliken analysis\, density integration\, and empirical me
 asures of ionic character. Natural populations are found to give a satisfa
 ctory description of these molecules\, providing a unified treatment of co
 valent and extreme ionic limits at modest computational cost.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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