Investigation of matrix-isolated species: spectroscopy and molecular modelling

The results of experimental and theoretical approaches to the study of some stable and unstable chemical species in low-temperature noble gas matrices are considered. The characteristic features of matrix effects manifested in the spectra of the SH radicals in krypton matrices are discussed. The structure and the spectra of HArF in argon matrices and the structure and dynamics of the intermolecular complexes HXeOH with water are analysed.

[1]  E. Jemmis,et al.  Red-, blue-, or no-shift in hydrogen bonds: a unified explanation. , 2007, Journal of the American Chemical Society.

[2]  S. McDowell.  Studies of Neutral Rare-Gas Compounds and Their Non-Covalent Interactions with Other Molecules , 2006 .

[3]  A. Jambon,et al.  Retention of Xenon in Quartz and Earth's Missing Xenon , 2005, Science.

[4]  M. Räsänen,et al.  Neutralization of solvated protons and formation of noble-gas hydride molecules: matrix-isolation indications of tunneling mechanisms? , 2005, The Journal of chemical physics.

[5]  A. Nemukhin,et al.  Hybrid DIM-based QM/MM approach applied to vibrational spectra and trapping site structures of HArF in solid argon , 2005 .

[6]  D. Laikov,et al.  High-resolution electron spin resonance spectroscopy of XeF* in solid argon. The hyperfine structure constants as a probe of relativistic effects in the chemical bonding properties of a heavy noble gas atom. , 2005, The Journal of chemical physics.

[7]  G. Chaban.  On the stability of HKrOH: a theoretical study , 2004 .

[8]  R. Gerber.  Formation of novel rare-gas molecules in low-temperature matrices. , 2004, Annual review of physical chemistry.

[9]  A. Nemukhin,et al.  Hybrid diatomics-in-molecules-based quantum mechanical/molecular mechanical approach applied to the modeling of structures and spectra of mixed molecular clusters Arn(HCl)m and Arn(HF)m. , 2004, The Journal of chemical physics.

[10]  L. Khriachtchev,et al.  Formation of HArF in solid Ar revisited: are mobile vacancies involved in the matrix-site conversion at 30 K? , 2004, The Journal of chemical physics.

[11]  G. Chaban,et al.  Delayed formation dynamics of HArF and HKrF in rare-gas matrices , 2003 .

[12]  M. Pettersson,et al.  Trapping site structures of HArF and HKrF in solid rare gases , 2003 .

[13]  M. Pettersson,et al.  Interaction of rare-gas-containing molecules with nitrogen: Matrix-isolation and ab initio study of HArF⋯N2, HKrF⋯N2, and HKrCl⋯N2 complexes , 2003 .

[14]  Vladimir I Feldman,et al.  Experimental evidence for the formation of HXeCCH: the first hydrocarbon with an inserted rare-gas atom. , 2003, Journal of the American Chemical Society.

[15]  C. Wight,et al.  Photochemical Formation and Reaction of Radical Pairs from NH3−F2 Complexes Isolated in Solid Argon† , 2002 .

[16]  M. Pettersson,et al.  Intermolecular complexes of HXeOH with water: stabilization and destabilization effects. , 2002, Journal of the American Chemical Society.

[17]  M. Pettersson,et al.  Anomalous isotopic effect on vibrational properties of HXeOH , 2002 .

[18]  G. Chaban,et al.  Vibrational spectroscopy and matrix-site geometries of HArF, HKrF, HXeCl, and HXeI in rare-gas solids , 2002 .

[19]  Henrik Kunttu,et al.  On photochemistry of water in solid Xe: Thermal and light-induced decomposition of HXeOH and HXeH and formation of H2O2 , 2002 .

[20]  G. Chaban,et al.  Lifetime and decomposition pathways of a chemically bound helium compound , 2001 .

[21]  M. Pettersson,et al.  A more stable configuration of HArF in solid argon. , 2001, Journal of the American Chemical Society.

[22]  C. Wight,et al.  Infrared and EPR spectroscopic observation of novel open-shell species: the fluoroiminomethyl radical (FC*==NH) in solid argon. , 2001, Journal of the American Chemical Society.

[23]  M. Räsänen,et al.  Emission of SH radicals in solid krypton : mixed quantum-classical molecular dynamics simulations , 2001 .

[24]  M. Pettersson,et al.  Intermediate reactions in solid-state photolysis , 2001 .

[25]  M. Pettersson,et al.  Formation and characterization of neutral krypton and xenon hydrides in low-temperature matrices , 2000 .

[26]  Jan Lundell,et al.  A stable argon compound , 2000, Nature.

[27]  Jan Lundell,et al.  Computer Experiments on Xenon-containing Molecules , 2000, Comput. Chem..

[28]  Mika Pettersson,et al.  A Chemical Compound Formed from Water and Xenon: HXeOH , 1999 .

[29]  V. A. Apkarian,et al.  Molecular Photodynamics in Rare Gas Solids. , 1999, Chemical reviews.

[30]  M. Pettersson,et al.  Excited-state site effects in luminescence spectroscopy of SH radicals in krypton matrices: Experiment and simulations , 1999 .

[31]  B. Grigorenko,et al.  Ab initio potential curves of the fragments and diatomics-in-molecules potential energy surfaces for the SH⋯Kr complex , 1999 .

[32]  B. Grigorenko,et al.  MD–DIM simulations of the 3Πg(ion-pair)→3Πu(valence) red-shifted transitions of Cl2 in neon matrices , 1998 .

[33]  V. A. Apkarian,et al.  Hydrogen bonding described through diatomics-in-ionic-systems: The HF dimer , 1998 .

[34]  Jan Lundell,et al.  HXeSH, the First Example of a Xenon-Sulfur Bond , 1998 .

[35]  M. Pettersson,et al.  193 nm photolysis of H2S in rare-gas matrices: Luminescence spectroscopy of the products , 1998 .

[36]  M. Pettersson,et al.  On self-limitation of UV photolysis in rare-gas solids and some of its consequences for matrix studies , 1998 .

[37]  Vladimir I. Feldman,et al.  Further evidence for formation of xenon dihydride from neutral hydrogen atoms: a comparison of ESR and IR spectroscopic results , 1997 .

[38]  E. F. Hayes,et al.  Empirical potential energy surface for Ar⋅SH/D and Kr⋅SH/D , 1997 .

[39]  Bernd G. Pfrommer,et al.  Structure, Bonding, and Geochemistry of Xenon at High Pressures , 1997 .

[40]  Vladimir I. Feldman,et al.  Formation and decay of transient xenon dihydride resulting from hydrocarbon radiolysis in a xenon matrix , 1996 .

[41]  V. A. Apkarian,et al.  Many‐body potentials and dynamics based on diatomics‐in‐molecules: Vibrational frequency shifts in ArnHF (n=1–12,62) clusters , 1996 .

[42]  H. Stoll,et al.  Ab initio energy‐adjusted pseudopotentials for the noble gases Ne through Xe: Calculation of atomic dipole and quadrupole polarizabilities , 1995 .

[43]  V. A. Apkarian,et al.  Photodissociation dynamics of H2S isolated in krypton matrices , 1992 .

[44]  D. Kolb.  L. Andrews and M. Moskovits (Eds.): Chemistry and Physics of Matrix‐Isolated Species, North Holland, Amsterdam, Oxford, New York, Tokyo 1989. 430 Seiten, Preis: DM 195.—. , 1990 .

[45]  H. H. Chen,et al.  An accurate intermolecular potential for argon , 1977 .

[46]  G. Chaban.  Theoretical study of chemical compounds formed by insertion of rare gas atoms into glycine molecule: a step towards bio-rare gas chemistry? , 2005 .

[47]  Mark S. Gordon,et al.  The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry , 2001 .