A Molecular Candle Where Few Molecules Shine: HeHHe+
Abstract
:1. Introduction
2. Computational Detals
3. Results
4. Discussion and Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
- Cox, P.; Krips, M.; Neri, R.; Omont, A.; Guesten, R.; Menten, K.M.; Wyrowski, F.; Weiss, A.; Beelen, A.; Gurwell, M.A.; et al. Gas and Dust in a Submillimeter Galaxy at z=4.24 from the Herschel Atlas. Astrophys. J. 2011, 740. [Google Scholar] [CrossRef] [Green Version]
- Tielens, A.G.G.M. The Molecular Universe. Rev. Mod. Phys. 2013, 85, 1021–1081. [Google Scholar] [CrossRef]
- Frebel, A.; Norris, J.E. Near-Field Cosmology with Extremely Metal-Poor Stars. Ann. Rev. Astron. Astrophys. 2015, 53, 631–688. [Google Scholar] [CrossRef] [Green Version]
- Meijerink, R.; Spaans, M.; Israel, F.P. Diagnostics of irradiated dense gas in galaxy nuclei. II. A grid of XDR and PDR models. Astron. Astrophys. 2007, 461, 793–811. [Google Scholar] [CrossRef] [Green Version]
- Galli, D.; Palla, F. The Dawn of Chemistry. Ann. Rev. Astron. Astrophys. 2013, 51, 163–206. [Google Scholar] [CrossRef] [Green Version]
- McCall, B.J. Dissociative Recombination of Cold H3+ and Its Interstellar Implications. Philos. Trans. R. Soc. A 2006, 364, 2953–2963. [Google Scholar] [CrossRef]
- Hogness, T.R.; Lunn, E.G. The Ionization of Hydrogen by Electron Impact as Interpreted by Positive Ray Analysis. Phys. Rev. 1925, 26, 44–55. [Google Scholar] [CrossRef]
- Güsten, R.; Wiesemeyer, H.; Neufeld, D.; Menten, K.M.; Graf, U.U.; Jacobs, K.; Klein, B.; Ricken, O.; Risacher, C.; Stutzki, J. Astrophysical Detection of the Helium Hydride Ion HeH+. Nature 2019, 568, 357–359. [Google Scholar] [CrossRef] [Green Version]
- Fortenberry, R.C. The Oldest Molecular Ancestor Finally Brought into the Light. Chem 2019, 5, 1028–1030. [Google Scholar] [CrossRef]
- Zinchenko, I.; Dubrovich, V.; Henkel, C. A Search for HeH+ and CH in a High-Redshift Quasi-Stellar object. Mon. Not. R. Astron. Soc. 2011, 417, L76–L80. [Google Scholar] [CrossRef]
- Grandinetti, F. Helium Chemistry: A Survey of the Role of the Ionic Species. Int. J. Mass Spectrom. 2004, 237, 243–267. [Google Scholar] [CrossRef]
- Neufeld, D.A.; Gusdorf, A.; Guesten, R.; Herczeg, G.J.; Kristensen, L.; Melnick, G.J.; Nisini, B.; Ossenkopf, V.; Tafalla, M.; van Dishoeck, E.F. The Water Abundance behind Interstellar Shocks: Results from Herschel/PACS and Spitzer/IRS Observations of H2O, CO, and H2. Astrophys. J. 2014, 781, 102. [Google Scholar] [CrossRef] [Green Version]
- Grandinetti, F. Review: Gas-Phase Ion Chemistry of the Noble Gases: Recent Advances and Future Perspectives. Eur. J. Mass Spectrom. 2011, 17, 423–463. [Google Scholar] [CrossRef] [PubMed] [Green Version]
- Zicler, E.; Parisel, O.; Pauzat, F.; Ellinger, Y.; Bacchus-Montabonel, M.C.; Maillard, J.P. Search for Hydrogen-Helium Molecular Species in Space. Astron. Astrophys. 2017, 607, A61. [Google Scholar] [CrossRef] [Green Version]
- Stephan, C.J.; Fortenberry, R.C. The Interstellar Formation and Spectra of the Noble Gas, Proton-Bound HeHHe+, HeHNe+ and HeHAr+ Complexes. Mon. Not. R. Astron. Soc. 2017, 469, 339–346. [Google Scholar] [CrossRef] [Green Version]
- Adams, N.G.; Bohme, D.K.; Ferguson, E.E. Reactions of He2+, Ne22+ Ar22+ and Rare-Gas Hydride Ions with Hydrogen at 200K. J. Chem. Phys. 1970, 52, 5101–5110. [Google Scholar] [CrossRef]
- Collins, C.B.; Lee, F.W. Measurement of the Rate Coefficients for the Bimolecular and Termolecular Ion–Molecule Reactions of He2+ with Selected Atomic and Molecular Species. J. Chem. Phys. 1978, 68, 1391–1401. [Google Scholar] [CrossRef]
- Bartl, P.; Leidlmair, C.; Denifl, S.; Scheier, P.; Echt, O. Cationic Complexes of Hydrogen with Helium. Chem. Phys. Chem. 2013, 14, 227–232. [Google Scholar] [CrossRef]
- McDonald, D.C., II; Mauney, D.T.; Leicht, D.; Marks, J.H.; Tan, J.A.; Kuo, J.L.; Duncan, M.A. Communication: Trapping a Proton in Argon: Spectroscopy and Theory of the Proton-Bound Argon Dimer and Its Solvation. J. Chem. Phys. 2016, 145, 231101. [Google Scholar] [CrossRef]
- Fortenberry, R.C. Rovibrational Characterization of the Proton-Bound, Noble Gas Complexes: ArHNe+, ArHAr+, and NeHNe+. ACS Earth Space Chem. 2017, 1, 60–69. [Google Scholar] [CrossRef] [Green Version]
- Császár, A.G.; Szidarovszky, T.; Asvany, O.; Schlemmer, S. Fingerprints of Microscopic Superfluidity in HHen+ clusters. Mol. Phys. 2019, 117, 1559–1583. [Google Scholar] [CrossRef] [Green Version]
- Dykstra, C.E. The Strong Hydrogen Bond in HeHHe+ and its Weak Counterpart in HeH3+. J. Mol. Struct. 1983, 12, 131–138. [Google Scholar] [CrossRef]
- Baccarelli, I.; Gianturco, F.A.; Schneider, F. Stability and Fragmentation of Protonated Helium Dimers from ab Initio Calculations of Their Potential Energy Surfaces. J. Phys. Chem. A 1997, 101, 6054–6062. [Google Scholar] [CrossRef]
- Panda, A.N.; Sathyamurthy, N. Bound and Quasibound States of He2H+ and He2D+. J. Phys. Chem. A 2003, 107, 7125–7131. [Google Scholar] [CrossRef]
- Liang, J.J.; Yang, C.L.; Wang, L.Z.; Zhang, Q.G. A New Analytical Potential Energy Surface for the Singlet State of He2H+. J. Chem. Phys. 2012, 136, 094307. [Google Scholar] [CrossRef]
- Xu, W.; Zhang, P. Accurate Study on the Quantum Dynamics of the He + HeH+ (X1Σ+) Reaction on A New ab Initio Potential Energy Surface for the Lowest 1 1A′ Electronic Singlet State. J. Phys. Chem. A 2013, 117, 1406–1412. [Google Scholar] [CrossRef]
- Bromm, V.; Larson, R.B. The First Stars. Ann. Rev. Astron. Astrophys. 2004, 42, 79–118. [Google Scholar] [CrossRef]
- Coppola, C.M.; Lodi, L.; Tennyson, J. Radiative cooling functions for primordial molecules. Mon. Not. R. Astron. Soc. 2011, 415, 487–493. [Google Scholar] [CrossRef] [Green Version]
- Jeon, M.; Besla, G.; Bromm, V. Connecting the First Galaxies with Ultrafaint Dwarfs in the Local Group: Chemical Signatures of Population III Stars. Astrophys. J. 2017, 848, 85. [Google Scholar] [CrossRef]
- Wiesenfeld, L.; Goldsmith, P.F. C+ in the Interstellar Medium: Collisional Excitation by H2 Revisited. Astrophys. J. 2014, 780, 183. [Google Scholar] [CrossRef] [Green Version]
- Helgaker, T.; Ruden, T.A.; Jørgensen, P.; Olsen, J.; Klopper, W. A Priori Calculation of Molecular Properties to Chemical Accuracy. J. Phys. Org. Chem. 2004, 17, 913–933. [Google Scholar] [CrossRef]
- Raghavachari, K.; Trucks, G.W.; Pople, J.A.; Head-Gordon, M. A Fifth-Order Perturbation Comparison of Electron Correlation Theories. Chem. Phys. Lett. 1989, 157, 479–483. [Google Scholar] [CrossRef]
- Shavitt, I.; Bartlett, R.J. Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory; Cambridge University Press: Cambridge, UK, 2009. [Google Scholar]
- Adler, T.B.; Knizia, G.; Werner, H.J. A Simple and Efficient CCSD(T)-F12 Approximation. J. Chem. Phys. 2007, 127, 221106. [Google Scholar] [CrossRef] [PubMed]
- Knizia, G.; Adler, T.B.; Werner, H.J. Simplified CCSD(T)-F12 Methods: Theory and Benchmarks. J. Chem. Phys. 2009, 130, 054104. [Google Scholar] [CrossRef]
- Dunning, T.H. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen. J. Chem. Phys. 1989, 90, 1007–1023. [Google Scholar] [CrossRef]
- Peterson, K.A.; Adler, T.B.; Werner, H.J. Systematically Convergent Basis Sets for Explicitly Correlated Wavefunctions: The Atoms H, He, B-Ne, and Al-Ar. J. Chem. Phys. 2008, 128, 084102. [Google Scholar] [CrossRef]
- Yousaf, K.E.; Peterson, K.A. Optimized Auxiliary Basis Sets for Explicitly Correlated Methods. J. Chem. Phys. 2008, 129, 184108. [Google Scholar] [CrossRef]
- Agbaglo, D.; Lee, T.J.; Thackston, R.; Fortenberry, R.C. A Small Molecule with PAH Vibrational Properties and a Detectable Rotational Spectrum: c-(C)C3H2, Cyclopropenylidenyl Carbene. Astrophys. J. 2019, 871, 236. [Google Scholar] [CrossRef]
- Agbaglo, D.; Fortenberry, R.C. The Performance of CCSD(T)-F12/aug-cc-pVTZ for the Computation of Anharmonic Fundamental Vibrational Frequencies. Int. J. Quantum Chem. 2019, 119, e25899. [Google Scholar] [CrossRef]
- Agbaglo, D.; Fortenberry, R.C. The Performance of Explicitly Correlated Wavefunctions [CCSD(T)-F12b] in the Computation of Anharmonic Vibrational Frequencies. Chem. Phys. Lett. 2019, 734, 136720. [Google Scholar] [CrossRef]
- Ajili, Y.; Hammami, K.; Jaidane, N.E.; Lanza, M.; Kalugina, Y.N.; Lique, F.; Hochlaf, M. On the Accuracy of Explicitly Correlated Methods to Generate Potential Energy Surfaces for Scattering Calculations and Clustering: Application to the HCl-He Complex. Phys. Chem. Chem. Phys. 2013, 15, 10062–10070. [Google Scholar] [CrossRef] [PubMed]
- Martin, J.M.L.; Kesharwani, M.K. Assessment of CCSD(T)-F12 Approximations and Basis Sets for Harmonic Vibrational Frequencies. J. Chem. Theor. Comput. 2014, 10, 2085–2090. [Google Scholar] [CrossRef] [PubMed]
- Huber, K.P.; Herzberg, G.; Gallagher, J.; Johnson, R.D., III. NIST Chemistry WebBook. In Constants of Diatomic Molecules; Linstrom, P.J., Mallard, W.G., Eds.; National Institute of Standards and Technology: Gaithersburg, MD, USA, 2018; p. 69. [Google Scholar]
He | ||||
---|---|---|---|---|
HeH | This Work | Exp. | HeHHe | |
r(He−He) Å | 1.073 750 | 1.076 016 | 1.080 | 1.892 704 |
r(H−X ) Å | 2.615 334 | 0.946 352 | ||
GHz | 227.185 | |||
GHz | 86.893 | 226.228 | 216.2 | 70.837 |
GHz | 60.225 | |||
D | 0.83 | |||
cm | 1706.4 (1) | 1698.8 | 1698.5 | 1554.7 (2661) |
cm | 324.1 (22) | 955.1 (294) | ||
cm | 186.4 (2) | 1139.5 | ||
Zero-Point cm | 1074.8 | 831.7 | 2261.4 | |
cm | 1632.6 | 1625.0 | 1350.6 | |
cm | 269.2 | 889.8 | ||
cm | 115.5 | 896.0 | ||
cm | 136.1 |
© 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
Share and Cite
Fortenberry, R.C.; Wiesenfeld, L. A Molecular Candle Where Few Molecules Shine: HeHHe+. Molecules 2020, 25, 2183. https://doi.org/10.3390/molecules25092183
Fortenberry RC, Wiesenfeld L. A Molecular Candle Where Few Molecules Shine: HeHHe+. Molecules. 2020; 25(9):2183. https://doi.org/10.3390/molecules25092183
Chicago/Turabian StyleFortenberry, Ryan C., and Laurent Wiesenfeld. 2020. "A Molecular Candle Where Few Molecules Shine: HeHHe+" Molecules 25, no. 9: 2183. https://doi.org/10.3390/molecules25092183