Xinchuan Huang

Xinchuan Huang
Principal Investigator / Research Scientist
Degree/Major: 
Ph.D. in Physical/Theoretical Chemistry, Emory University (2004)
Curriculum Vitae: 
Discipline: 
Computational Spectroscopy and Dynamics for Small/Middle-size Molecules in Space, Atmosphere and our Environment

06/2009 – Present  SETI (Search for Extra-Terrestrial Intelligence) Institute, Research Scientist
06/2006 – 05/2009  NASA PostDoc, NASA Ames (Advisor: Dr. Timothy J. Lee)
09/2004 – 12/2005  PostDoc, Emory University (Advisor: Professor Joel M. Bowman)
08/1999 – 08/2004  Ph.D. in Chemistry (Physical/Theoretical), Emory University
09/1992 – 07/1997  B.S. in Applied Chemistry (II), Fudan University, Shanghai, P. R. China

Published 60 Peer-reviewed Articles/Letters/Reviews.  1726 citations, H-index = 25
Member of ACS, AGU, AAS, and AAAS;  Reviewer for J.Chem.Phys., J.Phys.Chem. A, Mol. Phys., JQSRT, PCCP, and Advances in Space Research
 
My research provides highly accurate Infrared Line Lists and spectroscopic constants for interesting molecules in outer space. These lists and constants can help astronomers and spectroscopists analyze the spectra they acquired in both astronomical observations and laboratory studies, because spectra  of many molecules (such as NH3, SO2,etc.) are very complicate and difficult to fully analyze while their spectra can serve as critical tools in the characterizaion of environment on celestial objects.
 
Combining high quality ab initio potential energy surfaces (PES) and dipole moment surfaces (DMS) with reliable accurate experimental data, we are able to compute complete, reliable IR line lists.  These line lists not only reproduce existing experimental data, but more importantly, they provide the most reliable predictions for the spectra region where no experimental data are available.  Moreoever, complete and reliable IR line lists can be generated for various minor isotopologues with similar accuracy.  Our predictions have been confirmed many times by independent experimental studies. 
 
One example is the CO2 IR spectra at 1.1 um:
CO2 IR at 1.1 um 
 
Second example is 32S16O2 high-resolution spectra, Ames-296 Predictions vs. Recent Experiments
SO2.highres.IR.comparison
 
For larger molecules, we carry out Vibrational 2nd-order Perturbation Theory (VPT2) analysis on highly accurate Quartic Force Fields (QFF) to get reliable spectroscopic constants.  A recent example is on cyclic C3H3+, where an IR simulation based on our predicted spectroscopic constants easily match up with observed spectra.
c-C3H3+.Ames.Prediction.vs.Leiden.Expt.2014
 
 
Check http://huang.seti.org for published IR lists and spectroscopic constants. (Currently CO2 and SO2 data are available)
 
 

 

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Calculation of High-Resolution IR Spectra, Including Line Lists and Intensities, for Astronomically Interesting Molecules and their Isotopes: NH3, CO2, SO2, CH3OH, CH3CN, and CH3-O-CH3

Determination of line spectra for a range of eigenstates of astrobiologically interesting compounds; this info can be used in interpreting spectra from the Herschel, SOFIA, and JWST missions