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PRODID:-//Iowa State University CALS LAS Web Team//sites.iastate.edu//EN
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UID:20241115T212000-1004-www.chem.iastate.edu
DTSTART:20241115T212000Z
SEQUENCE:0
TRANSP:OPAQUE
DTEND:20241115T222000Z
LOCATION:1352 Gilman Hall\, Iowa State University : https://www.fpm.iastate
 .edu/maps/buildings/building.asp?id=48
SUMMARY:Dr. Kurt Brorsen (Physical Seminar)
CLASS:PUBLIC
DESCRIPTION:Hosted by: Mark GordonTitle: \"Calculating Vibrationally Averag
 ed Molecular Properties with Multicomponent Methods\"AbstractMulticomponen
 t methods are a rapidly emerging class of quantum-chemistry methods that i
 nherently and directly include nuclear quantum effects such as zero-point 
 energy and nuclear delocalization in quantum-chemistry calculations. Such 
 nuclear quantum effects are often important when comparing experimentally 
 measured molecular properties to those calculated theoretically. As an exa
 mple\, theoretically calculated rotational constants commonly change by 0.
 5% when vibrational averaging effects arising from zero-point energy are i
 ncluded. As accuracy with 0.1% of the measured value is normally needed to
  assist experimental studies\, their inclusion in calculations is essentia
 l. In this talk\, we will pedagogically introduce the multicomponent forma
 lism\, discuss our recent implementations of wave function-based multicomp
 onent methods\, and demonstrate how these methods can calculate accurate v
 ibrationally averaged molecular properties such as geometries and rotation
 al constants. Finally\, we will show how multicomponent methods have the s
 ame computational scaling with respect to system size and similar working 
 equations as the standard methods of quantum chemistry. These similarities
  make multicomponent methods ideally suited to include nuclear quantum eff
 ects in computationally chemistry calculations for a wide range of systems
  and by a cohort of computational chemistry users.BiographyKurt R. Brorsen
  is an Assistant Professor of Chemistry at the University of Missouri. He 
 received his Ph.D. in Physical Chemistry from Iowa State University in 201
 4 in the group of Mark S. Gordon. He was a postdoctoral research associate
  at the University of Illinois Urbana-Champaign from 2014-2018. His resear
 ch focuses on the development of new theoretical quantum-chemistry methods
 . Current research interests include the development of new multicomponent
  methods for the inclusion of nuclear quantum effects in computational-che
 mistry calculations\, the application of selected configuration interactio
 n methods to novel systems\, and computational studies of precursors for o
 xidative molecular layer deposition.&nbsp\;\n\nMore information at: https:
 //www.chem.iastate.edu/event/2024/dr-kurt-brorsen-physical-seminar\n\n1352
  Gilman Hall\, Iowa State University : https://www.fpm.iastate.edu/maps/bu
 ildings/building.asp?id=48
DTSTAMP:20260509T173559Z
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