{"id":18107,"date":"2025-07-23T14:03:11","date_gmt":"2025-07-23T14:03:11","guid":{"rendered":"https:\/\/www.newsbeep.com\/ca\/18107\/"},"modified":"2025-07-23T14:03:11","modified_gmt":"2025-07-23T14:03:11","slug":"theoretical-and-quantum-mechanical-deconstruction-of-vibrational-energy-transfer-pathways-modified-by-collective-vibrational-strong-coupling","status":"publish","type":"post","link":"https:\/\/www.newsbeep.com\/ca\/18107\/","title":{"rendered":"Theoretical and quantum mechanical deconstruction of vibrational energy transfer pathways modified by collective vibrational strong coupling"},"content":{"rendered":"

Ebbesen, T. W. Hybrid light-matter states in a molecular and material science perspective. Acc. Chem. Res. 49, 2403\u20132412 (2016).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Feist, J., Galego, J. & Garcia-Vidal, F. J. Polaritonic chemistry with organic molecules. ACS Photonics 5, 205 (2018).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Dunkelberger, A. D., Simpkins, B. S., Vurgaftman, I. & Owrutsky, J. C. Vibration-cavity polariton chemistry and dynamics. Annu. Rev. Phys. Chem. 73, 429\u2013451 (2022).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Tibben, D. J. et al. Molecular energy transfer under the strong light\u2013matter interaction regime. Chem. Rev. 123, 8044\u20138068 (2023).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Hirai, K., Hutchison, J. A. & Uji-i, H. Molecular chemistry in cavity strong coupling. Chem. Sov. 123, 8099\u20138126 (2023).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Simpkins, B. S., Dunkelberger, A. D. & Vurgaftman, I. Control, modulation, and analytical descriptions of vibrational strong coupling. Chem. Sov. 123, 5020\u20135048 (2023).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Thomas, A. et al. Tilting a ground-state reactivity landscape by vibrational strong coupling. Science 363, 615\u2013619 (2019).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Vergauwe, R. M. A. et al. Modification of enzyme activity by vibrational strong coupling of water. Angew. Chem. Int. Ed. 58, 15324\u201315328 (2019).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Hirai, K., Takeda, R., Hutchison, J. A. & Uji-i, H. Modulation of prins cyclization by vibrational strong coupling. Angew. Chem. Int. Ed. 59, 5332\u20135335 (2020).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Ahn, W., Triana, J. F., Recabal, F., Herrera, F. & Simpkins, B. S. Modification of ground-state chemical reactivity via light\u2013matter coherence in infrared cavities. Science 380, 1165\u20131168 (2023).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Grafton, A. B. et al. Excited-state vibration-polariton transitions and dynamics in nitroprusside. Nat. Commun. 12, 1\u20139 (2021).<\/p>\n


\n Google Scholar<\/a>\u00a0\n <\/p>\n

Xiang, B. et al. Intermolecular vibrational energy transfer enabled by microcavity strong light-matter coupling. Science 368, 665\u2013667 (2020).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Chen, T.-T., Du, M., Yang, Z., Yuen-Zhou, J. & Xiong, W. Cavity-enabled enhancement of ultrafast intramolecular vibrational redistribution over pseudorotation. Science 378, 790\u2013794 (2022).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

George, J. et al. Multiple rabi splittings under ultrastrong vibrational coupling. Phys. Rev. Lett. 117, 1\u20135 (2016).<\/p>\n


\n Google Scholar<\/a>\u00a0\n <\/p>\n

Wright, A. D., Nelson, J. C. & Weichman, M. L. Rovibrational polaritons in gas-phase methane. J. Am. Chem. Soc. 145, 5982\u20135987 (2023).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Lather, J., Bhatt, P., Thomas, A., Ebbesen, T. W. & George, J. Cavity catalysis by cooperative vibrational strong coupling of reactant and solvent molecules. Angew. Chem. Int. Ed. 58, 10635\u201310638 (2019).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Li, X., Mandal, A. & Huo, P. Theory of mode-selective chemistry through polaritonic vibrational strong coupling. J. Phys. Chem. Lett. 12, 6974\u20136982 (2021).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Sch\u00e4fer, C., Flick, J., Ronca, E., Narang, P. & Rubio, A. Shining light on the microscopic resonant mechanism responsible for cavity-mediated chemical reactivity. Nat. Commun. 13, 7817 (2022).<\/p>\n

ADS<\/a>\u00a0
\n PubMed Central<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Sun, J. & Vendrell, O. Modification of thermal chemical rates in a cavity via resonant effects in the collective regime. J. Phys. Chem. Lett. 14, 8397\u20138404 (2023).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Mandal, A. et al. Theoretical advances in polariton chemistry and molecular cavity quantum electrodynamics. Chem. Rev. 123, 9786\u20139879 (2023).<\/p>\n

CAS<\/a>\u00a0
\n PubMed Central<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Dunkelberger, A., Spann, B., Fears, K., Simpkins, B. & Owrutsky, J. Modified relaxation dynamics and coherent energy exchange in coupled vibration-cavity polaritons. Nat. Commun. 7, 13504 (2016).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n PubMed Central<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Wang, D. S., Neuman, T., Yelin, S. F. & Flick, J. Cavity-modified unimolecular dissociation reactions via intramolecular vibrational energy redistribution. J. Phys. Chem. Lett. 13, 3317\u20133324 (2022).<\/p>\n

CAS<\/a>\u00a0
\n PubMed Central<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Yu, Q. & Bowman, J. M. Manipulating hydrogen bond dissociation rates and mechanisms in water dimer through vibrational strong coupling. Nat. Commun. 14, 3527 (2023).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n PubMed Central<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Lindoy, L. P., Mandal, A. & Reichman, D. R. Quantum dynamical effects of vibrational strong coupling in chemical reactivity. Nat. Comm. 14, 2733 (2023).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Schafer, C., Fojt, J., Lindgren, E. & Erhart, P. Machine learning for polaritonic chemistry: accessing chemical kinetics. J. Am. Chem. Soc. 146, 5402\u20135413 (2024).<\/p>\n

PubMed Central<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Campos-Gonzalez-Angulo, J. A., Ribeiro, R. F. & Yuen-Zhou, J. Resonant catalysis of thermally activated chemical reactions with vibrational polaritons. Nat. Commun. 10, 4685 (2019).<\/p>\n

ADS<\/a>\u00a0
\n PubMed Central<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Campos-Gonzalez-Angulo, J. A., Ribeiro, R. F. & Yuen-Zhou, J. Generalization of the Tavis\u2013Cummings model for multi-level anharmonic systems. New J. Phys. 23, 063081 (2021).<\/p>\n

ADS<\/a>\u00a0
\n MathSciNet<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Mandal, A., Li, X. & Huo, P. Theory of vibrational polariton chemistry in the collective coupling regime. J. Chem. Phys. 156, 014101 (2022).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Li, T. E., Subotnik, J. E. & Nitzan, A. Cavity molecular dynamics simulations of liquid water under vibrational ultrastrong coupling. Proc. Natl. Acad. Sci. USA 117, 18324\u201318331 (2020).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n PubMed Central<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Li, T. E. & Hammes-Schiffer, S. QM\/MM modeling of vibrational polariton induced energy transfer and chemical dynamics. J. Am. Chem. Soc. 145, 377\u2013384 (2023).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Fregoni, J., Garcia-Vidal, F. J. & Feist, J. Theoretical challenges in polaritonic chemistry. ACS Photonics 9, 1096\u20131107 (2022).<\/p>\n

CAS<\/a>\u00a0
\n PubMed Central<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Anderson, M. C., Woods, E. J., Fay, T. P., Wales, D. J. & Limmer, D. T. On the mechanism of polaritonic rate suppression from quantum transition paths. J. Phys. Chem. Lett. 14, 6888\u20136894 (2023).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Fiechter, M. R., Runeson, J. E., Lawrence, J. E. & Richardson, J. O. How quantum is the resonance behavior in vibrational polariton chemistry? J. Phys. Chem. Lett. 14, 8261\u20138267 (2023).<\/p>\n

CAS<\/a>\u00a0
\n PubMed Central<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Sidler, D., Schafer, C., Ruggenthaler, M. & Rubio, A. Polaritonic chemistry: collective strong coupling implies strong local modification of chemical properties. J. Phys. Chem. Lett. 12, 508\u2013516 (2021).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Ruggenthaler, M., Sidler, D. & Rubio, A. Understanding polaritonic chemistry from ab initio quantum electrodynamics. Chem. Rev. 123, 11191\u201311229 (2023).<\/p>\n

CAS<\/a>\u00a0
\n PubMed Central<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Sidler, D. et al. Unraveling a cavity-induced molecular polarization mechanism from collective vibrational strong coupling. J. Phys. Chem. Lett. 15, 5208\u20135214 (2023).<\/p>\n


\n Google Scholar<\/a>\u00a0\n <\/p>\n

Lather, J. & George, J. Improving enzyme catalytic efficiency by cooperative vibrational strong coupling of water. J. Phys. Chem. Lett. 12, 379\u2013384 (2021).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Fukushima, T., Yoshimitsu, S. & Murakoshi, K. Inherent promotion of ionic conductivity via collective vibrational strong coupling of water with the vacuum electromagnetic field. J. Am. Chem. Soc. 144, 12177\u201312183 (2022).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Fukushima, T., Yoshimitsu, S. & Murakoshi, K. Vibrational coupling of water from weak to ultrastrong coupling regime via cavity mode tuning. J. Phys. Chem. C 125, 25832\u201325840 (2021).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Lieberherr, A. Z., Furniss, S. T., Lawrence, J. E. & Manolopoulos, D. E. Vibrational strong coupling in liquid water from cavity molecular dynamics. J. Chem. Phys. 158, 234106 (2023).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Kadyan, A., Suresh, M. P., Johns, B. & George, J. Understanding the nature of vibro-polaritonic states in water and heavy water. ChemPhysChem 25, e202300560 (2024).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Bakker, H. & Skinner, J. Vibrational spectroscopy as a probe of structure and dynamics in liquid water. Chem. Rev. 110, 1498\u20131517 (2010).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Pakoulev, A., Wang, Z., Pang, Y. & Dlott, D. D. Vibrational energy relaxation pathways of water. Chem. Phys. Lett. 380, 404\u2013410 (2003).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Larsen, O. F. & Woutersen, S. Vibrational relaxation of the H2O bending mode in liquid water. J. Chem. Phys. 121, 12143\u201312145 (2004).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Lindner, J. et al. Vibrational relaxation of pure liquid water. Chem. Phys. Lett. 421, 329\u2013333 (2006).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Woutersen, S. & Bakker, H. J. Resonant intermolecular transfer of vibrational energy in liquid water. Nature 402, 507\u2013509 (1999).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Zhang, Z., Piatkowski, L., Bakker, H. J. & Bonn, M. Ultrafast vibrational energy transfer at the water\/air interface revealed by two-dimensional surface vibrational spectroscopy. Nat. Chem. 3, 888\u2013893 (2011).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Yu, C. C. et al. Vibrational couplings and energy transfer pathways of water\u2019s bending mode. Nat. Commun. 11, 1\u20138 (2020).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Auer, B. M. & Skinner, J. L. IR and Raman spectra of liquid water: theory and interpretation. J. Chem. Phys. 128, 224511 (2008).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Rey, R., Ingrosso, F., Elsaesser, T. & Hynes, J. T. Pathways for H2O bend vibrational relaxation in liquid water. J. Phys. Chem. A 113, 8949\u20138962 (2009).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Imoto, S., Xantheas, S. S. & Saito, S. Ultrafast dynamics of liquid water: energy relaxation and transfer processes of the OH stretch and the HOH bend. J. Phys. Chem. B 119, 11068\u201311078 (2015).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Lock, A. J. & Bakker, H. J. Temperature dependence of vibrational relaxation in liquid H2O. J. Chem. Phys. 117, 1708\u20131713 (2002).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Rey, R., M\u00f8ller, K. B. & Hynes, J. T. Ultrafast vibrational population dynamics of water and related systems: a theoretical perspective. Chem. Rev. 104, 1915\u20131928 (2004).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Lawrence, C. P. & Skinner, J. L. Vibrational energy relaxation. J. Chem. Phys. 117, 5827\u20135838 (2002).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Auer, B., Yang, M. & Skinner, J. Two-dimensional infrared spectroscopy and ultrafast anisotropy decay of water. J. Chem. Phys. 132, 224503 (2010).<\/p>\n

ADS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Fecko, C., Eaves, J., Loparo, J., Tokmakoff, A. & Geissler, P. Ultrafast hydrogen-bond dynamics in the infrared spectroscopy of water. Science 301, 1698\u20131702 (2003).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Van der Post, S. T. et al. Strong frequency dependence of vibrational relaxation in bulk and surface water reveals sub-picosecond structural heterogeneity. Nat. Commun. 6, 8384 (2015).<\/p>\n

ADS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Ramasesha, K., De Marco, L., Mandal, A. & Tokmakoff, A. Water vibrations have strongly mixed intra- and intermolecular character. Nat. Chem. 5, 935\u2013940 (2013).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Ishiyama, T. Ab initio molecular dynamics study on energy relaxation path of hydrogen-bonded OH vibration in bulk water. J. Chem. Phys. 154, 204502 (2021).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Searcy, J.-Q. & Fenn, J. Clustering of water on hydrated protons in a supersonic free jet expansion. J. Chem. Phys. 61, 5282\u20135288 (1974).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Lagutschenkov, A., Fanourgakis, G. S., Niedner-Schatteburg, G. & Xantheas, S. S. The spectroscopic signature of the \u201call-surface\u201d to \u201cinternally solvated\u201d structural transition in water clusters in the n= 17\u201321 size regime. J. Chem. Phys. 122, 194310 (2005).<\/p>\n

ADS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Cui, J., Liu, H. & Jordan, K. D. Theoretical characterization of the (H2O) 21 cluster: application of an n-body decomposition procedure. J. Phys. Chem. B 110, 18872\u201318878 (2006).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Yang, N. et al. Mapping the temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage. Proc. Natl. Acad. Sci. USA 117, 26047\u201326052 (2020).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n PubMed Central<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Yu, Q. & Hammes-Schiffer, S. Multidimensional quantum dynamical simulation of infrared spectra under polaritonic vibrational strong coupling. J. Phys. Chem. Lett. 13, 11253\u201311261 (2022).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Yu, Q. & Bowman, J. M. Fully quantum simulation of polaritonic vibrational spectra of large cavity-molecule system. J. Chem. Theory Comput. 20, 4278\u20134287 (2024).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Yu, Q. et al. q-AQUA: a many-mody CCSD (T) water potential, including four-body interactions, demonstrates the quantum nature of water from clusters to the liquid phase. J. Phys. Chem. Lett. 13, 5068\u20135074 (2022).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Liu, H., Wang, Y. & Bowman, J. M. Quantum calculations of the IR spectrum of liquid water using Ab initio and model potential and dipole moment surfaces and comparison with experiment. J. Chem. Phys. 142, 194502 (2015).<\/p>\n

ADS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Liu, H., Wang, Y. & Bowman, J. M. Ab initio deconstruction of the vibrational relaxation pathways of dilute HOD in ice Ih. J. Am. Chem. Soc. 136, 5888\u20135891 (2014).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Bertie, J. E. & Lan, Z. Infrared intensities of liquids XX: the intensity of the OH stretching band of liquid water revisited, and the best current values of the optical constants of H2O (l) at 25 \u00b0C between 15,000 and 1 cm-1. Appl. Spectrosc. 50, 1047\u20131057 (1996).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Wang, Y. & Bowman, J. M. IR spectra of the water hexamer: theory, with inclusion of the monomer bend overtone, and experiment are in agreement. J. Phys. Chem. Lett. 4, 1104\u20131108 (2013).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Krupp, N. & Vendrell, O. Collective rovibronic dynamics of a diatomic gas coupled by cavity. Phys. Rev. Res. 6, 033134 (2024).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Fan, L.-B. et al. Quantum coherent control of a single molecular-polariton rotation. Phys. Rev. Lett. 130, 043604 (2023).<\/p>\n

ADS<\/a>\u00a0
\n MathSciNet<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Fletcher, T., Zhu, A., Lawrence, J. E. & Manolopoulos, D. E. Fast quasi-centroid molecular dynamics. J. Chem. Phys. 155, 231101 (2021).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Musil, F., Zaporozhets, I., No\u00e9, F., Clementi, C. & Kapil, V. Quantum dynamics using path integral coarse-graining. J. Chem. Phys. 157, 181102 (2022).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Althorpe, S. C. Path integral simulations of condensed-phase vibrational spectroscopy. Annu. Rev. of Phys. Chem. 75, 397\u2013420 (2024).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Partridge, H. & Schwenke, D. W. The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data. J. Chem. Phys. 106, 4618 (1997).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Liu, H., Wang, Y. & Bowman, J. M. Quantum calculations of intramolecular IR spectra of ice models using ab initio potential and dipole moment surfaces. J. Phys. Chem. Lett. 3, 3671\u20133676 (2012).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Lodi, L., Tennyson, J. & Polyansky, O. L. A global, high accuracy ab initio dipole moment surface for the electronic ground state of the water molecule. J. Chem. Phys. 135, 034113 (2011).<\/p>\n

ADS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Flick, L. J., Appel, H., Ruggenthaler, M. & Rubio, A. Cavity Born-Oppenheimer approximation for correlated electron-nuclear-photon systems. J. Chem. Theory Comput. 13, 1616\u20131625 (2017).<\/p>\n

CAS<\/a>\u00a0
\n PubMed Central<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Wang, Y. & Bowman, J. M. Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters. J. Chem. Phys. 134, 154510 (2011).<\/p>\n

ADS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Yu, Q. & Bowman, J. M. High-level quantum calculations of the IR spectra of the Eigen, Zundel, and Ring isomers of H+ (H2O)4 find a single match to experiment. J. Am. Chem. Soc. 139, 10984\u201310987 (2017).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Kraemer, D. et al. Temperature dependence of the two-dimensional infrared spectrum of liquid H2O. Proc. Natl. Acad. Sci. USA 105, 437\u2013442 (2008).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n PubMed Central<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Bowman, J. M., Carter, S. & Huang, X. MULTIMODE: a code to calculate rovibrational energies of polyatomic molecules. Int. Rev. Phys. Chem. 22, 533\u2013549 (2003).<\/p>\n

CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Yu, Q. et al. Vibrational Dynamics of Molecules 229\u2013339 (World Scientific Publishing, 2022).<\/p>\n

Burcl, R., Carter, S. & Handy, N. C. Infrared intensities from the MULTIMODE code. Chem. Phys. Lett. 380, 237\u2013244 (2003).<\/p>\n

ADS<\/a>\u00a0
\n CAS<\/a>\u00a0
\n
\n Google Scholar<\/a>\u00a0\n <\/p>\n

Yu, Q., Zhang, D. H. & Bowman, J. M. Source data for theoretical and quantum mechanical deconstruction of vibrational energy transfer pathways modified by collective vibrational strong coupling. https:\/\/doi.org\/10.5281\/zenodo.15681442<\/a> (2025).<\/p>\n

Yu, Q., Zhang, D. H. & Bowman, J. M. Codes for theoretical and quantum mechanical deconstruction of vibrational energy transfer pathways modified by collective vibrational strong coupling. https:\/\/doi.org\/10.5281\/zenodo.15680998<\/a> (2025).<\/p>\n","protected":false},"excerpt":{"rendered":"Ebbesen, T. W. Hybrid light-matter states in a molecular and material science perspective. Acc. Chem. Res. 49, 2403\u20132412…\n","protected":false},"author":2,"featured_media":18108,"comment_status":"","ping_status":"","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[24],"tags":[49,48,1793,15254,1099,1100,314,15682,1794,15683,66],"class_list":{"0":"post-18107","1":"post","2":"type-post","3":"status-publish","4":"format-standard","5":"has-post-thumbnail","7":"category-physics","8":"tag-ca","9":"tag-canada","10":"tag-chemical-physics","11":"tag-energy-transfer","12":"tag-humanities-and-social-sciences","13":"tag-multidisciplinary","14":"tag-physics","15":"tag-quantum-chemistry","16":"tag-reaction-kinetics-and-dynamics","17":"tag-reaction-mechanisms","18":"tag-science"},"_links":{"self":[{"href":"https:\/\/www.newsbeep.com\/ca\/wp-json\/wp\/v2\/posts\/18107","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.newsbeep.com\/ca\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.newsbeep.com\/ca\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.newsbeep.com\/ca\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www.newsbeep.com\/ca\/wp-json\/wp\/v2\/comments?post=18107"}],"version-history":[{"count":0,"href":"https:\/\/www.newsbeep.com\/ca\/wp-json\/wp\/v2\/posts\/18107\/revisions"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.newsbeep.com\/ca\/wp-json\/wp\/v2\/media\/18108"}],"wp:attachment":[{"href":"https:\/\/www.newsbeep.com\/ca\/wp-json\/wp\/v2\/media?parent=18107"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.newsbeep.com\/ca\/wp-json\/wp\/v2\/categories?post=18107"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.newsbeep.com\/ca\/wp-json\/wp\/v2\/tags?post=18107"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}