Xinchuan Huang

Huang Xinchuan

PI3 - Research Scientist/ PI III

Disciplines: Spectroscopy

Degree/Major: Ph.D., Physical/Theoretical Chemistry, 2004, Emory University

Curriculum vitae: Xinchuan Huang.CV_.for_.SETI_.2018.updated.pdf

Xinchuan.Huang-1@nasa.gov
Biography

Professional Experience

  06/2009 – Present  SETI 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, China

-- Member of ACS, AGU, AAS, and AAAS;
-- Published 74 peer-reviewed Articles/Letters/Reviews (29 1st-author)
-- 3048 citations from >1500 articles, H-index = 35 (Web of Science, 04/2018)
-- Referee for JCP, ApJ, MNRAS, JPC, MolPhys, JQSRT, PCCP., Adv. Space Res., etc.

Recent Projects (2009 – 2018)

-- Highly accurate IR line lists for HCN / HNC in studies of (exo-)planetary atmospheres, NASA Grant 16-PDART_2-0080, P.I.
            for SO2 Isotopologues, NASA Grant 12-APRA12-0107, Co-I
            for Methane and Isotopologues, NASA Grant 13-PATM13-0012, Co-I
            for 13 CO2 Isotopologues up to 18,000 cm-1 and 1500K.  Venus Express SIP, Co-I
            for 14NH3, 15NH3, and H3O+    NASA Grant 10-APRA10-0096, Co-I.
            for 32S16O2 at 296K, up to 6000 cm-1, NASA Grant 08-APRA08-0050, Co-I
 -- Accurate rovibrational spectroscopic constants and high quality ab initio quartic force field for HO2+, NH2-, CCH-, C3H3+, C3H+, N2OH+, C2H2N+, etc.,
 -- Anharmonic IR analysis of Polycyclic Aromatic Hydrocarbons (PAH) and derivatives.

Recent Invited Talks

    254thACS National Meeting, Molecules in Space: Linking the Interstellar Medium to (Exo)-Planets D.C., USA (08/2017)
    Workshop on Astrophysical Opacities, Kalamazoo, MI, USA (08/2017)
    Stars and Planets Seminar Series, Harvard-Smithsonian Center for Astrophysics, Boston, MA, USA (03/2017)
    Workshop on Mass-Independent Fractionation of Sulfur Isotopes: Possible Molecular Origins, Telluride, CO, USA (2016)

Links
Publications
  1. Rangwala, S.W.J. Colgan, R.L. Gal, K. Acharyya, X. Huang, T.J. Lee, E. Herbst, C. DeWitt, M. Richter, A. Boogert, M. McKelvey: “High Spectral Resolution SOFIA/EXES Observations of C2H2 toward Orion IRc2” ApJ 856, 9 (2018), online
  1. E. Maltseva, C.J. Mackie, A. Candian, A. Petrignani, X. Huang,  T.J. Lee, A.G.G.M. Tielens, J. Oomens, and W.Jan Buma:  “High-resolution IR absorption spectroscopy of PAH in the 3 um region: role of hydrogenation and alkylation”,  A&A 610, A65 (2018), online
  2. C.J. Mackie, A. Cadian, X. Huang, E. Maltseva, A. Petrignani, J. Oomens, W.J. Buma, T.J. Lee and A.G.G.M. Tielens: The anharmonic quartic force field infrared spectra of hydrogenated and methylated PAHs”, PCCP 20, 1189-1197 (2018), online pdf
  3. X. Huang, D.W. Schwenke, R.S. Freedman, and T.J. Lee: Ames-2016 line lists for 13 isotopologues of CO2: Updates, consistency, and remaining issues.  JQSRT, 203, 224-241 (2017), Open access  
  4. R.R. Gamache, C. Roller, E. Lopes, I.E. Gordon, L.S Rothman, O.L Polyansky, N.F. Zobov, A.A. Kyuberis, J. Tennyson, S.N. Yurchenko, A.G. Csaszar, T. Furtenbacher, X. Huang, D.W. Schwenke, T.J. Lee, B.J. Drouin, S.A. Tashkun, V.I. Perevalov, R.V. Kochanov: Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond  J.Quant.Spectrosc.Ra. 203, 70-87 (2017) online
  5. R.C. Fortenberry, T.J. Lee, X. Huang : Towards completing the cyclopropenylidene cycle: rovibrational analysis of cyclic N3+, CNN, HCNN+, and CNC, Phys.Chem.Chem.Phys. 19, 22860-22869 (2017) online
  6. X. Huang, D.W. Schwenke, T.J. Lee: Ames 16O32S 18O line list for high-resolution experimental IR analysis, J.Mol.Spectrosc. 330, 101-111 (2016), online
  7. E. Maltseva, A. Petrignani, A. Candian, C.J. Mackie, X. Huang, T.J. Lee, A.G.G.M. Tielens, J. Oomens, W.Jan Buma: High-resolution IR absorption Spectroscopy of Polycyclic Aromatic Hydrocarbons in the 3 μm region: role of Periphery.  ApJ, 831(1), 58 (2016) pdf
  8. C.J. Mackie, A. Candian, X. Huang, E. Maltseva, A. Petrignani, J. Oomens, W.J. Buma, T.J. Lee, A.G.G.M. Tielens: The anharmonic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benzanthracene, chrysene, phenathrene, pyrene, and triphenylene J.Chem.Phys. 145, 084313 (2016). online
  9. D.S. Underwood, J. Tennyson, S.N. Yurchenko, X. Huang, D.W. Schwenke, T.J. Lee, S. Clausen, A. Fateev : ExoMol molecular line lists – XIV. The rotation-vibration spectrum of hot SO2 Mon.Not.R.Astron.Soc. 459, 3890 (2016). online  
  10. C.J. Mackie, A. Candian, X. Huang, E. Maltseva, A. Petrignani, J. Oomens, W.J. Buma, T.J. Lee, A.G.G.M. Tielens: The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, Anthracene, and Tetracene J. Chem. Phys. 143, 224314 (2015). online pdf
  11. E. Maltseva, A. Petrignani, A. Candian, C.J. Mackie, X. Huang, T.J. Lee, A.G.G.M. Tielens, J. Oomens, W.J. Buma : High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons: the realm of anharmonicity Astrophys. J. 814(1), 23 (2015) PDF
  12. C.J. Mackie, A. Candian, X. Huang, T.J. Lee, A.G.G.M Tielens : Linear transformation of anharmonic molecular force constants between normal and Cartesian coordinates J.Chem.Phys. 142, 244107 (2015) online
  13. X. Huang, D.W. Schwenke, and T.J. Lee: Empirical Infrared line lists for five SO2 isotopologues: 32/33/34/36SO2 and 32S18O2J.Mol.Spectrosc., 311, 19-24 (2015). online
  14. R.C. Fortenberry, X. Huang, T.D. Crawford, T.J. Lee: Quantum Chemical Rovibrational Data for the Interstellar Detection of c-C3H-Astrophys. J. 796, 139 (2014). online pdf
  15. X. Huang, R.R. Gamache, R.S. Freedman, D.W. Schwenke, T.J. Lee: Reliable infrared line lists for 13 CO2 isotopologues up to E'=18,000 cm-1 and 1500 K, with line shape parameters J.Quant.Spectrosc.Ra., 147, 134-144 (2014). online
  16. R.C. Fortenberry, X. Huang, T.D. Crawford, T.J. Lee : Quartic Force Field Rovibrational Analysis of Protonated Acetylene, C2H3+, and Its Isotopologues J.Phys.Chem.A 118, 7034 (2014) online
  17. R.C. Fortenberry, X. Huang, M.C. McCarthy, T.D. Crawford, T.J. Lee : Fundamental Vibrational Frequencies and Spectroscopic Constants of cis- and trans-HOCS, HSCO, and Isotopologues via Quartic Force Fields J.Phys.Chem.B 118, 6498-6510 (2014) online
  18. L.-H. Xu, R.M. Lees, J.T. Hougen, J.M. Bowman, X. Huang, S. Carter : Comparison of independently calculated ab initio normal-mode displacements for the three C-H stretching vibrations of methanol along the internal rotation path. J.Mol.Spectrosc. 299, 11-16 (2014) online
  19. X. Huang, D.W. Schwenke, and T.J. Lee: Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for 32S16O2 up to 8000 cm-1, J. Chem. Phys. 140, 114311 (2014). online
  20. R. C. Fortenberry, X. Huang, D.W. Schwenke, and T.J. Lee: Limited rotational and rovibrational line lists computed with highly accurate quartic force fields and ab initio dipole surfaces, Spectrochim. Acta Part A, 119, 76-83 (2014). online
  21. X. Wang, X. Huang, J.M. Bowman, T.J. Lee: Anharmonic rovibrational calculations of singlet cyclic C4 using a new ab initio potential and a quartic force field J.Chem.Phys. 139, 224302 (2013). online
  22. N. Inostroza, R.C. Fortenberry, X. Huang, and T.J. Lee: Rovibrational Spectroscopic Constants and Fundamental Vibrational Frequencies for Isotopologues of Cyclic               and Bent Singlet HC2N Isomers, Astrophys. J., 778, 160, (2013). online pdf
  23. X. Huang, R.S. Freedman, S. A. Tashkun, D.W. Schwenke, and T. J. Lee: Semi-empirical 12C16O2 IR line lists for simulations up to 1500 K and 20,000 cm-1, J.Quant.Spectrosc.Ra., 130, 134-146 (2013). online 
  24. R. C. Fortenberry, X. Huang, T.D. Crawford, and T. J. Lee: The 1 3A′ HCN and 1 3A′ HCO+ Vibrational Frequencies and Spectroscopic Constants from Quartic Force Fields, J. Phys. Chem. A, 117, 9324-9330, (2013). online
  25. X. Huang, R.C. Fortenberry, and T. J. Lee: Protonated nitrous oxide, NNOH+: Fundamental vibrational frequencies and spectroscopic constants from quartic force fields, J. Chem. Phys., 139, 084313 (2013). online
  26. X. Huang, R.C. Fortenberry, Y. Wang, J.S. Francisco, T.D. Crawford, J.M. Bowman, and T.J. Lee: Dipole Surface and Infrared Intensities for the cis-and trans-HOCO and DOCO Radicals,  J. Phys. Chem. A, 117, 6932–6939, (2013). online
  27. R.C. Fortenberry, X. Huang, T.D. Crawford, and T.J. Lee: High-accuracy Quartic Force Field Calculations for the Spectroscopic Constants and Vibrational Frequencies of 1 1A' l-C3H-: A Possible Link to Lines Observed in the Horsehead Nebula Photodissociation Region, Astrophys. J., 772, 39, (2013). online pdf
  28. R.C. Fortenberry, X. Huang, A. Yachmenev, W. Thiel, and T.J. Lee: On the Use of Quartic Force Fields in Variational Calculations, Chem. Phys. Lett, 574, 1-12, (2013). online
  29. X. Huang, R.C. Fortenberry, and T.J. Lee: Spectroscopic Constants and Vibrational Frequencies for l-C3H+ and Isotopologues from Highly Accurate Quartic Force Fields: The Detection of l-C3H+ in the Horsehead Nebula PDR Questioned, Astrophys. J. Lett. 768, L25, (2013).  online PDF
  30. R.C. Fortenberry, X. Huang, J.S. Francisco, T.D. Crawford, and T.J. Lee : Fundamental Vibrational Frequencies and Spectroscopic Constants of HOCS+, HSCO+, and Isotopologues via Quartic Force Fields, J.Phys.Chem.A, 116, 9582-9590, 2012. online
  31. K. Sung, L.R. Brown, X. Huang, D.W. Schwenke, T.J. Lee, S.L. Coy, and K.K. Lehmann : Extended Line Positions, Intensities, Empirical Lower State Energies and Quantum Assignments of NH3 from 6300 to 7000 cm-1, J.Quant.Spectrosc.Ra., 113, 1066-1083, 2012. online
  32. R.C. Fortenberry, X. Huang, J.S. Francisco, T.D. Crawford, and T.J. Lee : Quartic Force Field Predictions of the Fundamental Vibrational Frequencies and Spectroscopic Constants of the Cations HOCO+ and DOCO+, J.Chem.Phys., 136, 234309, 2012. online
  33. X. Huang, D.W. Schwenke, and T.J. Lee : An Isotopic-Independent Highly Accurate Potential Energy Surface for CO2 Isotopologues and an Initial 12C16O2 Infrared Line List, J. Chem. Phys., 136, 124311, 2012. online
  34. N. Inostroza, X. Huang, and T.J. Lee : Accurate ab initio Quartic Force Fields of Cyclic and Bent HC2NIsomers, J.Chem.Phys., 135, 244310, 2011. online
  35. R.C. Fortenberry, X. Huang, J.S. Francisco, T.D. Crawford, and T.J. Lee : Vibrational Fundamental Frequencies and Spectroscopic Constants from Quartic Force Fields for cis-HOCO: the Radical and the Anion, J.Chem.Phys., 135, 214303, 2011. online
  36. R.C. Fortenberry, X. Huang, J.S. Francisco, T.D. Crawford, and T.J. Lee : The trans-HOCO radical: Quartic Force Fields, Vibrational Frequencies, and Spectroscopic Constants, J. Chem. Phys., 135, 134301, 2011. online
  37. X. Huang, and T.J. Lee : Spectroscopic Constants for 13Cand Deuterium Isotopologues of Cyclic and Linear C3H3+, Astrophys. J. 736, 33, 2011. online PDF
  38. X. Huang, P.R. Taylor, and T.J. Lee : Highly accurate quartic force fields, vibrational frequencies, and spectroscopic constants for cyclic and linear C3H3+, J. Phys. Chem. A 115, 5005-5016, 2011. online
  39. Y. Wang, X. Huang, B.C. Shepler, B.J. Braams, and J.M. Bowman : Flexible, ab initio potential, and dipole moment surfaces for water: I. Tests and applications for clusters up to the 22-mer, J. Chem. Phys. 134, 094509, 2011. online
  40. X. Huang, D.W. Schwenke, and T.J. Lee : Rovibrational spectra of Ammonia. II. Detailed analysis, comparison, and prediction of spectroscopic assignments for 14NH3, 15NH3, and 14ND3, J. Chem. Phys. 134, 044321, 2011. online
  41. X. Huang, D.W. Schwenke, and T.J. Lee : Rovibrational spectra of Ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections, J. Chem. Phys. 134, 044320, 2011. online
  42. X. Huang, E.F. Valeev, and T.J. Lee : Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: Application to H2O, N2H+, NO2+, and C2H2, J. Chem. Phys. 133, 244108, 2010. online
  43. Y. Wang, J.M. Bowman, and X. Huang : (Communication) Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface, J. Chem. Phys. 133, 111103, 2010. pdf (open access)
  44. J.M. Bowman, B.J. Braams, S. Carter, C. Chen, G. Czako, B. Fu, X. Huang, E. Kamachik, A.R. Sharma, B.C. Shepler, Y. Wang, and Z. Xie : Ab-initio-based potential energy surfaces for complex molecules and molecular complexes, J. Phys. Chem. Lett. 1, 1866-1874, 2010. online
  45. X. Huang, and T.J. Lee : An approach to include the effects of diffuse functions in potential energy surface calculations, J. Phys. Chem. A 113, 11954-11962, 2009. online
  46. X. Huang, and T.J. Lee : Accurate ab initio quartic force fields for NH2- and CCH- and rovibrational spectroscopic constants for their isotopologues, J. Chem. Phys. 131, 104301, 2009. online
  47. T.J. Lee, X. Huang, and C.E. Dateo : The effect of approximating some molecular integrals in coupled-cluster calculations: fundamental frequencies and rovibrational spectroscopic constants for isotopologues of cyclopropenylidene, Mol. Phys. 107, 1139-1152, 2009. online
  48. X. Huang, D.W. Schwenke, and T.J. Lee : An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH3, J. Chem. Phys. 129, 214304, 2008. online
  49. X. Huang, and T.J. Lee : A procedure for computing accurate ab initio quartic force fields: Application to HO2+ and H2O, J. Chem. Phys. 129, 044312, 2008. online
  50. X. Huang, B.J. Braams, J.M. Bowman, R.E.A. Kelly, J. Tennyson, G.C. Groenenboom, and Ad van der Avoird : New ab initio potential energy surface and vibrational-rotation-tunneling levels of (H2O)2 and (D2O)2, J. Chem. Phys. 128, 034312, 2008. online
  51.  X. Huang, S. Habershon, and J.M. Bowman : Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl-∙(H2O) and H+∙(H2O)2, Chem. Phys. Lett. 450, 253-257, 2007. online
  52.  J.M. Bowman, X. Huang, N.C. Handy, and S. Carter : Vibrational levels of methanol calculated by the reaction path version of MULTIMODE, using an ab initio, full-dimensional potential, J. Phys. Chem. A, 111, 7317-7321, 2007. online
  53.  C.E. Hinkle, A.B. McCoy, X. Huang, and J.M. Bowman : Comment on "Nature of the chemical bond in protonated methane", J. Phys. Chem. A. 111, 2033-2034, 2007. online
  54.  J. Wu, X. Huang, S. Carter, and J.M. Bowman : Tests of MULTIMODE calculations of rovibrational energies of CH4, Chem. Phys. Lett. 426, 285-289, 2007. online
  55. X. Huang, L.M. Johnson, J.M. Bowman, and A.B. McCoy : Deuteration effects on the structure and Infrared spectrum of CH5+,  J. Am. Chem. Soc. 128, 3478-3479, 2006. online
  56.  X. Huang, B.J. Braams, and J.M. Bowman : Ab initio potential energy and dipole moment surfaces of (H2O)2, J. Phys. Chem. A. 110, 445-451, 2006. online
  57. J.M. Bowman, X. Huang, L.B. Harding, and S. Carter : The determination of molecular properties from MULTIMODE with an application to the calculation of Franck-Condon factors for photoionization of CF3 to CF3+, Mol. Phys. 104, 33-45, 2006. online
  58. X. Huang, A.B. McCoy, J.M. Bowman, L.M. Johnson, C. Savage, F. Dong, and D.J. Nesbitt : Quantum deconstruction of the Infrared spectrum of CH5+, Science 311, 60-63, 2006. online
  59.  A.B. McCoy, X. Huang, S. Carter, and J.M. Bowman : Quantum studies of the vibrations in H3O2- and D3O2-, J. Chem. Phys. 123, 064317, 2005. online
  60.  N.I. Hammer, E.G. Diken, J.R. Roscioli, M.A. Johnson, E.M. Myshakin, K.D. Jordan, A.B. McCoy, X. Huang, J. M. Bowman, and S. Carter : The vibrational predissociation spectra of the H5O2+∙RGn(RG=Ar,Ne) clusters: Correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion, J. Chem. Phys. 122, 244301, 2005. online
  61.  A.B. McCoy, X. Huang, S. Carter, M.Y. Landeweer, and J.M. Bowman : Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface, J. Chem. Phys. 122, 061101, 2005. online
  62.  E.G. Diken, J.M. Headrick, J.R. Roscioli, J.C. Bopp, M.A. Johnson, A.B. McCoy, X. Huang, S. Carter, and J.M. Bowman : Argon predissociation spectroscopy of the OH-∙H2O and Cl-∙H2O complexes in the 1000-1900 cm-1 region: Intramolecular bending transitions and the search for the shared-proton fundamental in the hydroxide monohydrate, J. Phys. Chem. A 109, 571-575, 2005. online
  63.  X. Huang, B.J. Braams, and J.M. Bowman : Ab initio potential energy and dipole moment surfaces for H5O2+,  J. Chem. Phys., 122, 044308, 2005. online
  64. A.B. McCoy, B.J. Braams, A. Brown, X. Huang, Z. Jin, and J.M. Bowman : Ab initio diffusion Monte Carlo calculations of the quantum behavior of CH5+ in full dimensionality, J. Chem. Phys. 108, 4991-4994, 2004. online
  65. X. Huang, B.J. Braams, S. Carter, and J.M. Bowman : Quantum calculations of vibrational energies of H3O2- on an ab initio potential, J. Am. Chem. Soc., 126, 5042–5043, 2004. online
  66. A.L. Kaledin, X. Huang, and J.M. Bowman : Comparison of classical, new corrected-classical, and semiclassical IR spectra of non-rotating H2O with quantum calculations, Chem. Phys. Lett. 384, 80-85, 2004. online
  67. J. Dai, Z. Bacic, X. Huang, S. Carter, and J.M. Bowman : A theoretical study of vibrational mode coupling in H5O2+, J. Chem. Phys. 119, 6571-6580, 2003. online
  68. X. Huang; H.M. Cho; S. Carter; L. Ojamäe; J.M. Bowman; S.J. Singer : Full dimensional calculations of vibrational energies of H5O2+, J. Phys. Chem. A, 107, 7142–7151, 2003. online
  69.  J.M. Bowman, S. Carter, and X. Huang : MULTIMODE: a code to calculate rovibrational energies of polyatomic molecules, Int. Rev. Phys. Chem. 22, 533-549, 2003. online
  70.  X. Huang, S. Carter, and J.M. Bowman : Ab initio potential energy surface and rovibrational energies of H3O+ and its isotopomers, J. Chem. Phys. 118, 5431-5441, 2003. online
  71.  X. Huang, S. Carter, and J.M. Bowman : Ab initio potential energy surface and rovibrational energies of H3O+ and its isotopomers, J. Phys. Chem. B 106, 8182-8188, 2002. online
  72.  J.M. Bowman, X. Huang, and S. Carter : Full dimensional calculations of vibrational energies of H3O+ and D3O+, Spectrochim. Acta Part A 58, 839-848, 2002. online

 J.M. Bowman, D. Wang, X. Huang, F. Huarte-Larranaga, and U. Manthe : The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction, J. Chem. Phys. 114, 9683-9684, 2001. online