Xinchuan Huang
Research Scientist
Affiliation: Carl Sagan Center, SETI Institute
Email: Xinchuan.Huang-1@nasa.gov
Professional Biography
06/2009 – Present Research Scientist, SETI Institute
06/2006 – 05/2009 NASA Postdoctoral Fellow, NASA Ames Research Center
09/2004 – 12/2005 Post-doctoral Research Fellow, Department of Chemistry, Emory University
- 79 Peer-reviewed SCI Articles/Letters/Reviews, including 32 1st-author articles
3877 citations, H-index = 37 (ISI/Web of Science, 08/2020) - Referee for JCP, ApJ, MNRAS, JPC, MolPhys, JQSRT, PCCP, JMSpec, Adv. Space Res., etc.
- Member of ACS, AGU, AAS, and AAAS
- Co-Guest Editor, “Advances in Physical Chemistry” Special Issue for Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy, February, 2012
Education
08/1999 – 08/2004 Ph.D. in Chemistry (Physical/Theoretical), Emory University
Thesis Title: Full-dimensional quantum studies of the energetics and dynamics of H3O+, H3O2- and H5O2+.
Thesis Advisor : Professor Joel M. Bowman
09/1992 – 07/1997 B.S. in Applied Chemistry (II), Fudan University, Shanghai, China
Research Interest
Computational Molecular Spectroscopy, IR line lists for Astronomical & Atmospheric Molecules, Astrophysics
Research Projects
1. Highly accurate IR line lists for N2O in studies of (exo-)planetary atmospheres, NASA Grant 18-APRA18-0013, P.I.
for OCS and other Sulfur/Silicon molecules in hot atmospheres, NASA Grant 18-2XRP18_2-0046, Co-I.
for 14NH3 and 15NH3, NASA Grant 17-APRA17-0051, 10-APRA10-0096, Co-I
for HCN / HNC and isotopologues, NASA Grant 16-PDART_2-0080, P.I.
for Methane and Isotopologues, NASA Grant 13-PATM13-0012, Co-I
for SO2 and Isotopologues, NASA Grant 12-APRA12-0107, 08-APRA08-0050, Co-I
for 13 CO2 Isotopologues up to 18,000 cm-1 and 1500K. Venus Express SI Program, Co-I
2. Accurate rovibrational spectroscopic constants and high quality ab initio quartic force field for NH2-, CCH-, C3H3+, C3H+, C3H-, N2OH+, C2H2N+, N2H+, NO2+, HOCO/HOCO+, HC2N, HOCS/HSCO, HOCS+/HSCO+, C4, C2H3+, etc., (2009-)
3. SOFIA/EXES and IRTF/TEXES Line Survey of the Orion IRc2, Co-I. (2015-)
4. Anharmonic IR analysis of Polycyclic Aromatic Hydrocarbons (PAH) and derivatives, collaboration with Dutch Astrochemistry Network.(2015-)
5. JWST DD-ERS Team “Radiative Feedback from Massive Stars as Traced by Multiband Imaging and Spectroscopic Mosaics “, Collaborator. (2018-)
Websites
Ames Molecular Spectroscopic Data for Astrophysical and Atmospheric Studies “(public access to our published scientific data)”.
Researcher ID: A-3266-2013 ORCID: 0000-0003-2458-5050
Scopus ID: 7410246141 Mendeley(Elsevier) Profile Google Scholar Profile
Scientific Publications
2016-2020
1. X. Huang, D. W. Schwenke, and T. J. Lee: Exploring the Limits of the Data-Model-Theory Synergy: ‘Hot’ MW Transitions for Rovibrational IR Studies, J. Mol. Struct. 1217, 128260 (2020). (VSI in memory of Jon T. Hougen). online
2. P. P. Bera, X. Huang, and T. J. Lee: Highly Accurate Quartic Force Field and Rovibrational Spectroscopic Constants for the Azirinyl Cation (c-C2NH2+) and Its Isomers, J. Phys. Chem. A 124, 362 (2020). (spectroscopy virtual special issue). online
3. X. Huang, D. W. Schwenke, and T. J. Lee: Isotopologue Consistency of Semi-Empirically Computed Infrared Line Lists and Further Improvement for Rare Isotopologues: CO2 and SO2 Case Studies, J. Quant. Spectrosc. Radiat. Transf. 230, 222 (2019). online
4. X. Huang, D. W. Schwenke, and T. J. Lee: Quantitative Validation of Ames IR Intensity and New Line Lists for 32/33/34S16O2, 32S18O2 and 16O32S18O, J. Quant. Spectrosc. Radiat. Transf. 225, 327 (2019). online
5. W. J. Morgan, X. Huang, H. F. Schaefer, and T. J. Lee, Astrophysical Sulfur in Diffuse and Dark Clouds: The Fundamental Vibrational Frequencies and Spectroscopic Constants of Hydrogen Sulfide Cation (H2S+), Mon. Notices Royal Astron. Soc. 480, 3483 (2018). online
6. X. Huang, D. W. Schwenke, and T. J. Lee: Accurate and consistent prediction of molecular IR line lists based on ab initio theory and high-resolution experimental data, Workshop on Astrophysical Opacities, Proceedings of the Astronomical Society of the Pacific 515, 155 (2018). online
7. N. Rangwala, S. W. J. Colgan, R. L. Gal, K. Acharyya, X. Huang, T. J. Lee, E. Herbst, C. DeWitt, M. Richter, A. Boogert, and M. McKelvey: High Spectral Resolution SOFIA/EXES Observations of C2H2 toward Orion IRc2, Astrophys. J. 856, 9 (2018). online
8. 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, Astron. Astrophys 610, A65 (2018). online
9. 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, Phys. Chem. Chem. Phys. 20, 1189-1197 (2018). online
10. 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, J. Quant. Spectrosc. Radiat. Transf. 203, 224-241 (2017). (HITRAN2016 Special Issue) Open access
11. 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, and 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. Radiat. Transf. 203, 70-87 (2017). online
12. 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
13. X. Huang, D. W. Schwenke, and T. J. Lee: Ames 16O32S 18O line list for high-resolution experimental IR analysis, J. Mol. Spectrosc. 330, 101-111 (2016). online
14. E. Maltseva, A. Petrignani, A. Candian, C. J. Mackie, X. Huang, T. J. Lee, A.G.G.M. Tielens, J. Oomens, and W. Jan Buma: High-resolution IR absorption Spectroscopy of Polycyclic Aromatic Hydrocarbons in the 3 μm region: role of Periphery. Astrophys. J., 831(1), 58 (2016). online
15. C. J. Mackie, A. Candian, X. Huang, E. Maltseva, A. Petrignani, J. Oomens, W. J. Buma, T. J. Lee, and 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
16. D. S. Underwood, J. Tennyson, S. N. Yurchenko, X. Huang, D. W. Schwenke, T. J. Lee, S. Clausen, and A. Fateev : ExoMol molecular line lists – XIV. The rotation-vibration spectrum of hot SO2 Mon. Not. R. Astron. Soc. 459, 3890 (2016). online
2011–2015
17. C. J. Mackie, A. Candian, 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 three polycyclic aromatic hydrocarbons: Naphthalene, Anthracene, and Tetracene, J. Chem. Phys. 143, 224314 (2015). online
18. E. Maltseva, A. Petrignani, A. Candian, C. J. Mackie, X. Huang, T. J. Lee, A.G.G.M. Tielens, J. Oomens, and W. J. Buma: High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons: the realm of anharmonicity, Astrophys. J. 814(1), 23 (2015) online
19. C. J. Mackie, A. Candian, X. Huang, T. J. Lee, and A.G.G.M Tielens: Linear transformation of anharmonic molecular force constants between normal and Cartesian coordinates J. Chem. Phys. 142, 244107 (2015) online
20. X. Huang, D. W. Schwenke, and T. J. Lee: Empirical Infrared line lists for five SO2 isotopologues: 32/33/34/36SO2 and 32S18O2 J. Mol. Spectrosc. 311, 19-24 (2015). (Special Issue on Theoretical Spectroscopy) online
21. R. C. Fortenberry, X. Huang, T. D. Crawford, and T. J. Lee: Quantum Chemical Rovibrational Data for the Interstellar Detection of c-C3H- Astrophys. J. 796, 139 (2014). online
22. X. Huang, R. R. Gamache, R. S. Freedman, D. W. Schwenke, and 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. Transf., 147, 134-144 (2014). online
23. 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
24. R. C. Fortenberry, X. Huang, M. C. McCarthy, T. D. Crawford, and 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). (Swope Festschrift) online
25. 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) online
26. 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
27. 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). (Theoretical Spectroscopy special issue) online
28. 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
29. 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
30. 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. Transf., 130, 134-146 (2013). (HITRAN special issue) online
31. 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). (T. Oka Festschrift) online
32. 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
33. 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). (J. M. Bowman Festschrift) online
34. 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
35. 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). (CPL Frontiers Article) online
36. 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
37. 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
38. 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. Transf. 113, 1066-1083 (2012). online
39. 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
40. 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
41. N. Inostroza, X. Huang, and T. J. Lee : Accurate ab initio Quartic Force Fields of Cyclic and Bent HC2N Isomers, J. Chem. Phys. 135, 244310 (2011). online
42. 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
43. 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
44. X. Huang, and T. J. Lee : Spectroscopic Constants for 13C and Deuterium Isotopologues of Cyclic and Linear C3H3+, Astrophys. J. 736, 33 (2011). online
45. 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
46. 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
47. 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
48. 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
2006-2010
49. 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
50. 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). online (open access)
51. 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
52. 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). (W. Thiel Festschrift). online
53. 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
54. 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). (H.F. Schaefer Special Issue) online
55. 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
56. 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
57. 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
58. 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
59. 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
60. 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
61. 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
62. 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
63. 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
64. 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
65. 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
2001-2005
66. 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
67. 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
68. 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
69. 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
70. 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
71. 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
72. 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
73. 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
74. 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
75. 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
76. 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
77. 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
78. 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
79. 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
80. 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