Technical Publications

Xinchuan Huang
Principal Investigator / Research Scientist

List of Peer-reviewed SCI Articles/Letters/Reviews/Proceedings (2001-2014)

1.       

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. Radiat. Trans., 147, 134-144 (2014). DOI: 10.1016/j.jqsrt.2014.05.015

2.       

R. C. Fortenberry, X. Huang, T. D. Crawford, and T. J. Lee: Quartic Force Field Rovibrational Analysis of Protonated Acetylene, C2H3+, and Its Isotopologues  J. Phys. Chem. A 118, 7034-7043 (2014). DOI: 10.1021/jp506441g

3.       

L.-H. Xu, R. M. Lees, J. T. Hougen, J. M. Bowman, X. Huang, and 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). DOI: 10.1016/j.jms.2014.02.007

4.       

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). DOI: 10.1063/1.4868327

5.       

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). DOI: 10.1016/j.saa.2013.03.092

6.       

X. Wang, X. Huang, J. M. Bowman, and T. J. Lee: Anharmonic rovibrational calculations of singlet cyclic C-4 using a new ab initio potential and a quartic force field, J. Chem. Phys., 139, 224302 (2013). DOI: 10.1063/1.4837177

7.       

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). DOI:10.1088/0004-637X/778/2/160

8.       

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. Radiat. Trans., 130, 134-146 (2013). DOI:10.1016/j.jqsrt.2013.05.018 

9.       

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), DOI: 10.1063/1.4819069

10.    

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). DOI: 10.1088/0004-637X/772/1/39

11.    

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). DOI: 10.1088/2041-8205/768/2/L25

12.    

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). DOI:10.1016/j.saa.2013.03.092

13.    

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). DOI:10.1016/j.cplett.2013.03.078

14.    

X. Huang, D. W. Schwenke, T. J. Lee, K. Sung, and L. R. Brown: Quantum IR line list of NH3 and isotopologues for ISM and dwarf studies, Proceedings of the International Astronomical Union, vol. 8, no. S292, pp. 248-248, pub. Cambridge University Press (2012).

15.    

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 RadicalsJ. Phys. Chem. A, 117, 69326939, (2013). DOI:10.1021/jp3102546

16.    

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, 93249330, (2013). DOI:10.1021/jp309243s

17.    

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.

18.    

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. Radiat. Trans., 113, 1066-1083, 2012.

19.    

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.

20.    

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.

21.    

N. Inostroza, X. Huang, and T.J. Lee : Accurate ab initio Quartic Force Fields of Cyclice and Bent HC2NIsomers, J. Chem. Phys., 135, 244310, 2011.

22.    

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.

23.    

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.

24.    

X. Huang, and T.J. Lee : Spectroscopic Constants for 13Cand Deuterium Isotopologues of Cyclic and Linear C3H3+, Astrophysical Journal 736, 33, 2011.

25.    

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.

26.    

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.

27.    

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.

28.    

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.

29.    

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.

30.    

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.

31.    

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.

32.    

X. Huang, and T. J. Lee : An approach to include the effects of diffuse functions inpotential energy surface calculations, J. Phys. Chem. A 113, 11954-11962, 2009.

33.    

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.

34.    

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.

35.    

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.

36.    

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.

37.    

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.

38.  

 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.

39.  

 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.

40.  

 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.

41.  

 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.

42.    

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.

43.    

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.

44.  

 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.

45.  

 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.

46.  

 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.

47.    

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.

48.  

 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.

49.  

 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.

50.  

 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.

51.  

 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.

52.  

 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.

53.    

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.

54. 

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.

55.

 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.

56.

 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.

57.

 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.

58.

 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.

59.

 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.

60. 

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.