Exploring rotation-translation coupling for a confined asymmetric rotor using molecular dynamics simulations: the case of the water molecule trapped inside a rare gas matrix

References

• Whittle E, Dows DA, Pimentel GC. Matrix isolation method for the experimental study of unstable species. J Chem Phys. 1954;22:1943–1944. doi: 10.1063/1.1739957
   Web of Science ®Google Scholar
• Becker ED, Pimentel GC. Spectroscopic studies of reactive molecules by the matrix isolation method. J Chem Phys. 1956;25:224–228. doi: 10.1063/1.1742860
   Web of Science ®Google Scholar
• Van Thiel M, Becker ED, Pimentel GC. Infrared studies of hydrogen bonding of water by the matrix isolation technique. J Chem Phys. 1957;27:486–490. doi: 10.1063/1.1743753
   Web of Science ®Google Scholar
• Bentwood RM, Barnes AJ, Orville-Thomas WJ. Studies of intermolecular interactions by matrix isolation vibrational spectroscopy. J Mol Spectrosc. 1980;84:391–404. doi: 10.1016/0022-2852(80)90031-4
   Web of Science ®Google Scholar
• Behrens-Griesenbach A, Luck WAP. Low frequency motions of water isolated in low temperature matrices. J Mol Struct. 1982;80:471–476. doi: 10.1016/0022-2860(82)87275-X
   Web of Science ®Google Scholar
• Fajardo ME, Tam S, DeRose ME. Matrix isolation spectroscopy of H2O, D2O and HDO in solid parahydrogen. J Mol Struct. 2004;695:111–127. doi: 10.1016/j.molstruc.2003.11.043
   Web of Science ®Google Scholar
• Redington RL, Milligan DE. Molecular rotation and ortho-para nuclear spin conversion of water suspended in solid Ar, Kr and Xe. J Chem Phys. 1963;39:1276–1284. doi: 10.1063/1.1734427
   Web of Science ®Google Scholar
• Robinson DW. Spectra of matrix-isolated water in the ‘pure rotation’ region. J Chem Phys. 1963;39:3430–3432. doi: 10.1063/1.1734210
   Web of Science ®Google Scholar
• Catalano EC, Milligan DE. Infrared spectra of H2O, D2O and HDO in solid argon, krypton and xenon. J Chem Phys. 1959;30:45–47. doi: 10.1063/1.1729939
   Web of Science ®Google Scholar
• Redington RL, Milligan DE. Infrared spectroscopic evidence for the rotation of the water molecule in solid argon. J Chem Phys. 1962;37:2162–2166. doi: 10.1063/1.1732982
   Web of Science ®Google Scholar
• Turgeon PA, Vermette J, Alexandrowicz G, et al. Confinement effects in the nuclear spin isomer conversion of H2O. J Phys Chem A. 2017;121:1571–1576. doi: 10.1021/acs.jpca.7b00893
   PubMed Web of Science ®Google Scholar
• Abouaf-Marguin L, Vasserot AM, Pardanaud C, et al. Nuclear spin conversion of water diluted in solid argon at 4.2 K: Environment and atmospheric impurities effetcs. Chem Phys Lett. 2007;447:232–235. doi: 10.1016/j.cplett.2007.09.014
   Web of Science ®Google Scholar
• Abouaf-Marguin L, Vasserot AM, Pardanaud C, et al. Nuclear spin conversion of H2O trapped in solid xenon at 4.4 K: A new assignment of ν2 rovibrational lines. Chem Phys Lett. 2009;480:82–85. doi: 10.1016/j.cplett.2009.08.071
   Web of Science ®Google Scholar
• Fry HA, Jones LH, Swanson BI. High-resolution spectra of the 1(1,1) ← 0(0,0) rotational transition of water in argon and krypton matrices. Chem Phys Lett. 1984;105:547–550. doi: 10.1016/0009-2614(84)80109-8
   Web of Science ®Google Scholar
• Friedmann H, Kimel S. Interpretation of spectra of HCl and DCl in an argon matrix. J Chem Phys. 1964;41:2552–2553. doi: 10.1063/1.1726302
   Web of Science ®Google Scholar
• Friedmann H, Kimmel S. Rotation-translation coupling spectrum of matrix-isolated diatomic molecules in the near and far infrared. J Chem Phys. 1966;44:4359–4360. doi: 10.1063/1.1726636
   Web of Science ®Google Scholar
• Friedmann H, Kimel S. Rotation-translation coupling effect in noble-gas crystals containing molecular impurities. J Chem Phys. 1967;47:3589–3605. doi: 10.1063/1.1712427
   Web of Science ®Google Scholar
• Ceponkus J, Uvdal P, Nelander B. The coupling between translation and rotation for monomeric water in noble gas matrices. J Chem Phys. 2013;138:244305. doi: 10.1063/1.4810753
   PubMed Web of Science ®Google Scholar
• Keyser LF, Robinson GW. Infrared spectra of Hcl and Dcl in solid rare gases. I. Monomers. J Chem Phys. 1966;44:3225–3239. doi: 10.1063/1.1727217
   Web of Science ®Google Scholar
• Miyamoto Y, Ooe H, Susumu K, et al. Spectroscopy of HF and HF-containing clusters in solid parahydrogen. J Phys Chem A. 2011;115:14254–14261. doi: 10.1021/jp207419m
   PubMed Web of Science ®Google Scholar
• Fajardo ME. High-resolution rovibrational spectroscopy of carbon monoxide isotopologues isolated in solid parahydrogen. J Phys Chem A. 2013;117:13504–13512. doi: 10.1021/jp407267u
   PubMed Web of Science ®Google Scholar
• Simon A, Iftner C, Mascetti J, et al. Water clusters in an argon matrix: infrared spectra from molecular dynamics simulation with a self-consistent charge density functional-based tight binding/force-field potential. J Phys Chem A. 2015;119:2449–2467. doi: 10.1021/jp508533k
   PubMed Web of Science ®Google Scholar
• Dinu DF, Podewitz M, Grothe H, et al. Toward elimination of discrepancies between theory and experiment: Anharmonic rotational-vibrational spectrum of water in solid noble gas matrices. J Phys Chem A. 2019;123:8234–82242. doi: 10.1021/acs.jpca.9b07221
   PubMed Web of Science ®Google Scholar
• Manogaran D, Subramanian Y. Understanding translational-rotational coupling in liquid water through changes in mass distribution. J Phys Chem B. 2017;121:11344–11355. doi: 10.1021/acs.jpcb.7b05468
   PubMed Web of Science ®Google Scholar
• Makarewicz J. Ab initio intermolecular potential energy surfaces of the water-rare gas atom complexes. J Chem Phys. 2008;129:184310. doi: 10.1063/1.3009270
   PubMed Web of Science ®Google Scholar
• Cohen RC, Saykally RJ. Determination of an improved intermolecular global potential energy surface for Ar-H2O from vibration-rotation-tunneling spectroscopy. J Chem Phys. 1993;98:6007–6030. doi: 10.1063/1.464841
   Web of Science ®Google Scholar
• Tuckerman ME. Statistical mechanics: theory and molecular simulation. New York (NY): Oxford University Press; 2010.
   Google Scholar
• Karney CFF. Quaternions in molecular modeling. J Mol Graph Model. 2007;25:595–604. doi: 10.1016/j.jmgm.2006.04.002
   PubMed Web of Science ®Google Scholar
• Miller TF, Eleftheriou M, Pattnaik P, et al. Symplectic quaternion scheme for biophysical molecular dynamics. J Chem Phys. 2002;116:8649–8659. doi: 10.1063/1.1473654
   Web of Science ®Google Scholar
• Kittel C. Introduction to solid state physics. New York: Wiley; 2004.
   Google Scholar
• Plimpton S. Fast parallel algorithms for short-range molecular dynamics. J Comp Phys. 1995;117:1–19. lammp.sandia.gov [Internet] Available from https://lammps.sandia.gov/. doi: 10.1006/jcph.1995.1039
   Web of Science ®Google Scholar
• Fuji Y, Lurie NS, Pynn R, et al. Inelastic neutron scattering from solid 36Ar. Phys Rev B. 1974;10:3647–3659. doi: 10.1103/PhysRevB.10.3647
   Web of Science ®Google Scholar
• Putaud T. Études infrarouges des isotopes H216O, H217O et H218O, de la molécule d’eau à basse température. Dynamique de conversion de spin nucléaire en matrice de gaz rare et rapport ortho-para de l’eau dans la Barre d’Orion [Infrared studies of H216O, H217O et H218O isotopologues at low temperatures. Nuclear spin conversion dynamics in rare-gas matrices and ortho to para ratio in the Orion bar] [dissertation]. Paris (FR): Sorbone Université;2019.
   Google Scholar
• Mannheim PD, Friedmann H. Theory of optical absorption by diatomic molecules embedded in rare gas crystals. Phys Stat Sol. 1970;39:409–420. doi: 10.1002/pssb.19700390207
   Google Scholar
• Atkins P, Friedman R. Molecular quantum mechanics. 5th edition New York (NY): Oxford University Press; 2011.
   Google Scholar
• Chapovsky PL. Conversion of nuclear spin isomers of water molecules under ultracold conditions of space. Quantum Electron. 2019;49:473–478. doi: 10.1070/QEL17006
   Web of Science ®Google Scholar
• Tanaka K, Harada K, Oka T. Ortho-para mixing hyperfine interaction in the H2O+ ion and nuclear spin equilibration. J Phys Chem A. 2013;117:9584–9592. doi: 10.1021/jp312270u
   PubMed Web of Science ®Google Scholar