INFRARED SPECTRA AND MOLECULAR DYNAMICS SIMULATIONS OF TRANS -HONO ISOMER IN AN ARGON MATRIX

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INFRARED SPECTRA AND MOLECULAR DYNAMICS SIMULATIONS OF TRANS -HONO ISOMER IN AN ARGON MATRIX. / Talik, Tadeusz; Tokhadze, Konstantin G.; Mielke, Zofia.

In: Physical Chemistry Chemical Physics, No. 18, 2000, p. 3957-3966.

Research output: Contribution to journal › Article

BibTeX

@article{b98c2ff5fe794e29bd50a6caec5e08f4,

title = "INFRARED SPECTRA AND MOLECULAR DYNAMICS SIMULATIONS OF TRANS -HONO ISOMER IN AN ARGON MATRIX",

abstract = "FTIR temperature dependence studies of the spectra of trans-HONO monomer trapped in an argon matrix are presented. The spectral studies show that doublets observed in the N2O, N-O stretching, NOH bending and OH torsion regions and a triplet in the OH stretch region show reversible temperature dependence; one component of each doublet and two components of the triplet exhibit larger broadening with temperature than the other component in the same region. Molecular dynamics simulations of trans-HONO isomer in an argon matrix demonstrate the existence of two types of trapping cages. The molecule trapped in a one-atom substitutional cage has more freedom of reorientational motion than the molecule trapped in a two-atom cage. The bands showing a stronger temperature dependence are assigned to the molecule in a one-atom cage and the others to the molecule in a two-atom cage.",

author = "Tadeusz Talik and Tokhadze, {Konstantin G.} and Zofia Mielke",

year = "2000",

language = "English",

pages = "3957--3966",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

number = "18",

}

RIS

TY - JOUR

T1 - INFRARED SPECTRA AND MOLECULAR DYNAMICS SIMULATIONS OF TRANS -HONO ISOMER IN AN ARGON MATRIX

AU - Talik, Tadeusz

AU - Tokhadze, Konstantin G.

AU - Mielke, Zofia

PY - 2000

Y1 - 2000

N2 - FTIR temperature dependence studies of the spectra of trans-HONO monomer trapped in an argon matrix are presented. The spectral studies show that doublets observed in the N2O, N-O stretching, NOH bending and OH torsion regions and a triplet in the OH stretch region show reversible temperature dependence; one component of each doublet and two components of the triplet exhibit larger broadening with temperature than the other component in the same region. Molecular dynamics simulations of trans-HONO isomer in an argon matrix demonstrate the existence of two types of trapping cages. The molecule trapped in a one-atom substitutional cage has more freedom of reorientational motion than the molecule trapped in a two-atom cage. The bands showing a stronger temperature dependence are assigned to the molecule in a one-atom cage and the others to the molecule in a two-atom cage.

AB - FTIR temperature dependence studies of the spectra of trans-HONO monomer trapped in an argon matrix are presented. The spectral studies show that doublets observed in the N2O, N-O stretching, NOH bending and OH torsion regions and a triplet in the OH stretch region show reversible temperature dependence; one component of each doublet and two components of the triplet exhibit larger broadening with temperature than the other component in the same region. Molecular dynamics simulations of trans-HONO isomer in an argon matrix demonstrate the existence of two types of trapping cages. The molecule trapped in a one-atom substitutional cage has more freedom of reorientational motion than the molecule trapped in a two-atom cage. The bands showing a stronger temperature dependence are assigned to the molecule in a one-atom cage and the others to the molecule in a two-atom cage.

M3 - Article

SP - 3957

EP - 3966

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 18

ER -

ID: 5115012