Geometric Phase Effects in Ultracold Chemical Reactions

Kendrick, Brian K.; Balakrishnan, N.

doi:10.3390/atoms7030065

Title: Geometric Phase Effects in Ultracold Chemical Reactions

Journal Article · 03 July 2019 · Atoms

DOI: https://doi.org/10.3390/atoms7030065 · OSTI ID:1530916

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The role of the geometric phase effect in chemical reaction dynamics has long been a topic of active experimental and theoretical investigations. The topic has received renewed interest in recent years in cold and ultracold chemistry where it was shown to play a decisive role in state-to-state chemical dynamics. We provide a brief review of these developments focusing on recent studies of O + OH and hydrogen exchange in the H + H 2 and D + HD reactions at cold and ultracold temperatures. Non-adiabatic effects in ultracold chemical dynamics arising from the conical intersection between two electronic potential energy surfaces are also briefly discussed. By taking the hydrogen exchange reaction as an illustrative example it is shown that the inclusion of the geometric phase effect captures the essential features of non-adiabatic dynamics at collision energies below the conical intersection.

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Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); Laboratory Directed Research and Development (LDRD)

OSTI ID:: 1530916

Journal Information:: Atoms, Journal Name: Atoms Journal Issue: 3 Vol. 7; ISSN ATOMC5; ISSN 2218-2004

Publisher:: MDPICopyright Statement

Country of Publication:: Switzerland

Language:: English

References (53)

The effects of pseudomagnetic fields in molecular spectra and scattering Kendrick, Brian International Journal of Quantum Chemistry, Vol. 64, Issue 5 https://doi.org/10.1002/(SICI)1097-461X(1997)64:5<581::AID-QUA9>3.0.CO;2-S	journal	January 1997
The geometric phase effect shows up in chemical reactions Kuppermann, Aron; Wu, Yi-Shuen Mark Chemical Physics Letters, Vol. 205, Issue 6 https://doi.org/10.1016/0009-2614(93)80015-H	journal	April 1993
The importance of the geometric phase effect for the H + D2 → HD + D reaction Wu, Yi-Shuen Mark; Kuppermann, Aron Chemical Physics Letters, Vol. 235, Issue 1-2 https://doi.org/10.1016/0009-2614(95)00069-G	journal	March 1995
The quantitative prediction and lifetime of a pronounced reactive scattering resonance Kuppermann, Aron; Wu, Yi-Shuen Mark Chemical Physics Letters, Vol. 241, Issue 3 https://doi.org/10.1016/0009-2614(95)00655-N	journal	July 1995
The molecular Aharonov—Bohm effect in bound states Alden Mead, C. Chemical Physics, Vol. 49, Issue 1 https://doi.org/10.1016/0301-0104(80)85035-X	journal	June 1980
Laser-excited fluorescence spectroscopy of the jet-cooled copper trimer Rohlfing, Eric A.; Valentini, James J. Chemical Physics Letters, Vol. 126, Issue 2 https://doi.org/10.1016/S0009-2614(86)80022-7	journal	May 1986
Complex scattering lengths in multi-channel atom–molecule collisions Balakrishnan, N.; Kharchenko, V.; Forrey, R. C. Chemical Physics Letters, Vol. 280, Issue 1-2 https://doi.org/10.1016/S0009-2614(97)01052-X	journal	November 1997
Non-adiabatic quantum reactive scattering calculations for the ultracold hydrogen exchange reaction: H + H2( v = 4 - 8 , j = 0 ) → H + H2( v ′ , j ′ ) Kendrick, Brian K. Chemical Physics, Vol. 515 https://doi.org/10.1016/j.chemphys.2018.07.001	journal	November 2018
Geometric Phase Effects in Nonadiabatic Dynamics near Conical Intersections Ryabinkin, Ilya G.; Joubert-Doriol, Loïc; Izmaylov, Artur F. Accounts of Chemical Research, Vol. 50, Issue 7 https://doi.org/10.1021/acs.accounts.7b00220	journal	June 2017
Diabatic Definition of Geometric Phase Effects Izmaylov, Artur F.; Li, Jiaru; Joubert-Doriol, Loïc Journal of Chemical Theory and Computation, Vol. 12, Issue 11 https://doi.org/10.1021/acs.jctc.6b00760	journal	October 2016
Constructive and Destructive Interference in Nonadiabatic Tunneling via Conical Intersections Xie, Changjian; Kendrick, Brian K.; Yarkony, David R. Journal of Chemical Theory and Computation, Vol. 13, Issue 5 https://doi.org/10.1021/acs.jctc.7b00124	journal	April 2017
Importance of Geometric Phase Effects in Ultracold Chemistry Hazra, Jisha; Kendrick, Brian K.; Balakrishnan, Naduvalath The Journal of Physical Chemistry A, Vol. 119, Issue 50 https://doi.org/10.1021/acs.jpca.5b06410	journal	September 2015
Geometric Phase Effects in Chemical Reaction Dynamics and Molecular Spectra Kendrick, Brian K. The Journal of Physical Chemistry A, Vol. 107, Issue 35 https://doi.org/10.1021/jp021865x	journal	September 2003
The geometric phase controls ultracold chemistry Kendrick, B. K.; Hazra, Jisha; Balakrishnan, N. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8918	journal	July 2015
Intersection of potential energy surfaces in polyatomic molecules Herzberg, G.; Longuet-Higgins, H. C. Discussions of the Faraday Society, Vol. 35 https://doi.org/10.1039/df9633500077	journal	January 1963
Rovibrational structures of the pseudorotating lithium trimer 21Li3: Rotationally resolved spectroscopy and ab initio calculations of the A 2E″←X 2E′ system Keil, M.; Krämer, H. -G.; Kudell, A. The Journal of Chemical Physics, Vol. 113, Issue 17 https://doi.org/10.1063/1.1308091	journal	November 2000
Quantum reactive scattering calculations for the H+D2→HD+D reaction Kendrick, Brian K. The Journal of Chemical Physics, Vol. 114, Issue 20 https://doi.org/10.1063/1.1367377	journal	May 2001
Quantum reactive scattering calculations for the D+H2→HD+H reaction Kendrick, Brian K. The Journal of Chemical Physics, Vol. 118, Issue 23 https://doi.org/10.1063/1.1573183	journal	June 2003
Cyclic-N3. II. Significant geometric phase effects in the vibrational spectra Babikov, Dmitri; Kendrick, Brian K.; Zhang, Peng The Journal of Chemical Physics, Vol. 122, Issue 4 https://doi.org/10.1063/1.1824905	journal	January 2005
Geometric phase effects in the H+H2 reaction: Quantum wave-packet calculations of integral and differential cross sections Juanes-Marcos, Juan Carlos; Althorpe, Stuart C. The Journal of Chemical Physics, Vol. 122, Issue 20 https://doi.org/10.1063/1.1924411	journal	May 2005
General explanation of geometric phase effects in reactive systems: Unwinding the nuclear wave function using simple topology Althorpe, Stuart C. The Journal of Chemical Physics, Vol. 124, Issue 8 https://doi.org/10.1063/1.2161220	journal	February 2006
Effect of the geometric phase on nuclear dynamics at a conical intersection: Extension of a recent topological approach from one to two coupled surfaces Althorpe, Stuart C.; Stecher, Thomas; Bouakline, Foudhil The Journal of Chemical Physics, Vol. 129, Issue 21 https://doi.org/10.1063/1.3031215	journal	December 2008
The infrared spectrum of cyclic-N3: Theoretical prediction Babikov, Dmitri; Kendrick, Brian K. The Journal of Chemical Physics, Vol. 133, Issue 17 https://doi.org/10.1063/1.3495952	journal	November 2010
On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei Mead, C. Alden; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 70, Issue 5 https://doi.org/10.1063/1.437734	journal	March 1979
Superposition of reactive and nonreactive scattering amplitudes in the presence of a conical intersection Mead, C. Alden The Journal of Chemical Physics, Vol. 72, Issue 6 https://doi.org/10.1063/1.439600	journal	March 1980
Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. Theory Pack, Russell T.; Parker, Gregory A. The Journal of Chemical Physics, Vol. 87, Issue 7 https://doi.org/10.1063/1.452944	journal	October 1987
Comparison of experimental and theoretical integral cross sections for D+H ₂ ( v =1, j =1)→HD( v ’=1, j ’)+H Kliner, Dahv A. V.; Adelman, David E.; Zare, Richard N. The Journal of Chemical Physics, Vol. 95, Issue 3 https://doi.org/10.1063/1.461016	journal	August 1991
Measurement of relative state‐to‐state rate constants for the reaction D+H ₂ ( v , j )→HD( v ’, j ’)+H Adelman, David E.; Shafer, Neil E.; Kliner, Dahv A. V. The Journal of Chemical Physics, Vol. 97, Issue 10 https://doi.org/10.1063/1.463504	journal	November 1992
Geometric phase effects in H+O ₂ scattering. I. Surface function solutions in the presence of a conical intersection Kendrick, Brian; Pack, Russell T. The Journal of Chemical Physics, Vol. 104, Issue 19 https://doi.org/10.1063/1.471460	journal	May 1996
Geometric phase effects in H+O ₂ scattering. II. Recombination resonances and state‐to‐state transition probabilities at thermal energies Kendrick, Brian; Pack, Russell T. The Journal of Chemical Physics, Vol. 104, Issue 19 https://doi.org/10.1063/1.471461	journal	May 1996
Geometric phase effects in the resonance spectrum, state-to-state transition probabilities and bound state spectrum of HO ₂ Kendrick, Brian; Pack, Russell T. The Journal of Chemical Physics, Vol. 106, Issue 9 https://doi.org/10.1063/1.473449	journal	March 1997
Hyperspherical surface functions for nonzero total angular momentum. I. Eckart singularities Kendrick, Brian K.; Pack, Russell T.; Walker, Robert B. The Journal of Chemical Physics, Vol. 110, Issue 14 https://doi.org/10.1063/1.478574	journal	April 1999
Geometric phase effects in the H+D2→HD+D reaction Kendrick, Brian K. The Journal of Chemical Physics, Vol. 112, Issue 13 https://doi.org/10.1063/1.481143	journal	April 2000
Hunt for geometric phase effects in H + HD → HD( v ′, j′ ) + H Jankunas, Justin; Sneha, Mahima; Zare, Richard N. The Journal of Chemical Physics, Vol. 139, Issue 14 https://doi.org/10.1063/1.4821601	journal	October 2013
Multiple scattering mechanisms causing interference effects in the differential cross sections of H + D ₂ → HD( v ′ = 4, j ′) + D at 3.26 eV collision energy Sneha, Mahima; Gao, Hong; Zare, Richard N. The Journal of Chemical Physics, Vol. 145, Issue 2 https://doi.org/10.1063/1.4955294	journal	July 2016
Geometric phase effects in the ultracold H + H ₂ reaction Kendrick, B. K.; Hazra, Jisha; Balakrishnan, N. The Journal of Chemical Physics, Vol. 145, Issue 16 https://doi.org/10.1063/1.4966037	journal	October 2016
Geometric phase effects in excited state dynamics through a conical intersection in large molecules: N-dimensional linear vibronic coupling model study Li, Jiaru; Joubert-Doriol, Loïc; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 147, Issue 6 https://doi.org/10.1063/1.4985925	journal	August 2017
Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics in polyatomic systems Xie, Changjian; Malbon, Christopher L.; Yarkony, David R. The Journal of Chemical Physics, Vol. 147, Issue 4 https://doi.org/10.1063/1.4990002	journal	July 2017
Symmetry and the geometric phase in ultracold hydrogen-exchange reactions Croft, J. F. E.; Hazra, J.; Balakrishnan, N. The Journal of Chemical Physics, Vol. 147, Issue 7 https://doi.org/10.1063/1.4998226	journal	August 2017
Non-adiabatic quantum reactive scattering in hyperspherical coordinates Kendrick, Brian K. The Journal of Chemical Physics, Vol. 148, Issue 4 https://doi.org/10.1063/1.5014989	journal	January 2018
Is the simplest chemical reaction really so simple? Jankunas, J.; Sneha, M.; Zare, R. N. Proceedings of the National Academy of Sciences, Vol. 111, Issue 1 https://doi.org/10.1073/pnas.1315725111	journal	December 2013
Geometric phase effects in ultracold hydrogen exchange reaction Hazra, Jisha; Kendrick, Brian K.; Balakrishnan, N. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 49, Issue 19 https://doi.org/10.1088/0953-4075/49/19/194004	journal	September 2016
Geometric phase effects in the ultracold D + HD $ \rightarrow $ D + HD and D + HD $\leftrightarrow $ H + D ₂ reactions Kendrick, B. K.; Hazra, Jisha; Balakrishnan, N. New Journal of Physics, Vol. 18, Issue 12 https://doi.org/10.1088/1367-2630/aa4fd2	journal	December 2016
Studies of the Jahn-Teller effect .II. The dynamical problem Longuet-Higgins, Hugh Christopher; Öpik, U.; Lecorney Pryce, Maurice Henry Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 244, Issue 1236, p. 1-16 https://doi.org/10.1098/rspa.1958.0022	journal	February 1958
Quantal Phase Factors Accompanying Adiabatic Changes Berry, M. V. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 392, Issue 1802 https://doi.org/10.1098/rspa.1984.0023	journal	March 1984
Shape resonances in ground-state diatomic molecules: General trends and the example of RbCs Londoño, B. E.; Mahecha, J. E.; Luc-Koenig, E. Physical Review A, Vol. 82, Issue 1 https://doi.org/10.1103/PhysRevA.82.012510	journal	July 2010
Geometric Phase Appears in the Ultracold Hydrogen Exchange Reaction Kendrick, B. K.; Hazra, Jisha; Balakrishnan, N. Physical Review Letters, Vol. 115, Issue 15 https://doi.org/10.1103/PhysRevLett.115.153201	journal	October 2015
Geometric Phase Effects in the Vibrational Spectrum of Na 3 ( X ) Kendrick, Brian Physical Review Letters, Vol. 79, Issue 13 https://doi.org/10.1103/PhysRevLett.79.2431	journal	September 1997
Unambiguous Proof for Berry's Phase in the Sodium Trimer: Analysis of the Transition A 2 E ′ ′ ← X 2 E ′ von Busch, H.; Dev, Vas; Eckel, H. -A. Physical Review Letters, Vol. 81, Issue 21 https://doi.org/10.1103/PhysRevLett.81.4584	journal	November 1998
The geometric phase in molecular systems Mead, C. Alden Reviews of Modern Physics, Vol. 64, Issue 1 https://doi.org/10.1103/RevModPhys.64.51	journal	January 1992
Theoretical Study of Geometric Phase Effects in the Hydrogen-Exchange Reaction Juanes-Marcos, J. C. Science, Vol. 309, Issue 5738 https://doi.org/10.1126/science.1114890	journal	August 2005
Reaction Product Imaging: The H + D2 Reaction Kitsopoulos, T. N.; Buntine, M. A.; Baldwin, D. P. Science, Vol. 260, Issue 5114 https://doi.org/10.1126/science.260.5114.1605	journal	June 1993
Observation of the geometric phase effect in the H + HD → H ₂ + D reaction Yuan, Daofu; Guan, Yafu; Chen, Wentao Science, Vol. 362, Issue 6420 https://doi.org/10.1126/science.aav1356	journal	December 2018

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