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The Journal of Chemical Physics, ISSN 0021-9606, 08/2018, Volume 149, Issue 6, p. 064115
We describe a new approach based on semiclassical molecular dynamics that allows simulating infrared absorption or emission spectra of molecular systems with... 
QUANTUM MONTE-CARLO | FREQUENCIES | POLYATOMIC-MOLECULES | SPECTROSCOPY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SIMULATIONS | DENSITY-FUNCTIONAL THEORY | ENERGY LEVELS | CLASSICAL S-MATRIX | INITIAL-VALUE REPRESENTATION | WAVEPACKETS | Physics - Chemical Physics
Journal Article
Journal of Molecular Spectroscopy, ISSN 0022-2852, 03/2018, Volume 345, pp. 17 - 21
We measured the IR spectra of the solid Ar–trapped chloromethylene (HCCl) prepared by electron bombardment of a CH Cl/Ar mixture during matrix deposition.... 
TRANSITION | CHCL | STATES | EXCITATION | SPECTROSCOPY | HCCL | POTENTIAL-ENERGY SURFACES | DCCL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ELECTRONIC SPECTROSCOPY | MATRIX-ISOLATION | FREE-RADICALS
Journal Article
Computer Physics Communications, ISSN 0010-4655, 06/2016, Volume 203, pp. 290 - 297
The PyVCI program package is a general purpose open-source code for simulating accurate molecular spectra, based upon force field expansions of the potential... 
Vibrational configuration interaction | Infrared spectroscopy | Excitation order | Coriolis coupling | Sextic force field | Sparse matrix | Normal mode expansion | Analysis | Algorithms | Force and energy | Potential energy | Construction | Computer simulation | Mathematical analysis | Summaries | Mathematical models | Libraries
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 03/2015, Volume 119, Issue 11, pp. 2543 - 2552
The novel neon complex NeBeCO3 has been prepared in a low-temperature neon matrix via codeposition of laser-evaporated beryllium atoms with O-2 + CO/Ne. Doping... 
NOBLE-GAS COMPLEXES | NEUTRAL HELIUM COMPOUNDS | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SOLID MATRICES | CHEMISTRY, PHYSICAL | METAL-CARBONYL-COMPLEXES | RARE-GAS | CHARGE-TRANSFER MOLECULES | VIBRATIONAL-SPECTRA | GAUSSIAN-BASIS SETS | NATURAL ORBITALS
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 2015, Volume 6, Issue 16, pp. 3185 - 3189
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 11/2018, Volume 149, Issue 20, p. 204304
The reaction of hydrogen atoms (H) with isoprene (C5H8) in solid para-hydrogen (p-H2) matrices at 3.2 K has been studied using infrared (IR) spectroscopy.... 
HIGH-RESOLUTION SPECTROSCOPY | MATRIX | PHASE | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | ICE | PYROLYSIS | PARAHYDROGEN | ETHYL | Infrared spectroscopy | Quantum chemistry | Atomic properties | Infrared spectra | Carbon | Isomers | Radicals | Organic chemistry | Ultraviolet radiation | Photolysis | Spectrum analysis | Predictions | Irradiation | Hydrogen atoms | Isoprene
Journal Article
INORGANIC CHEMISTRY, ISSN 0020-1669, 12/2019, Volume 58, Issue 23, pp. 16194 - 16204
Reactions of laser-ablated Fe, Ru, and Pt atoms with acetonitrile have been carried out in excess argon, and the products identified in the matrix spectra.... 
VIBRATIONAL FREQUENCIES | ENERGY | METHYL ISOCYANIDE | M-ETA-(C2H2) | ETA-M(NC)-CH3 | DENSITY-FUNCTIONAL CALCULATIONS | COMPLEXES | TRANSITION-METAL ATOMS | MATRIX PREPARATION | BOND | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Journal of Photochemistry & Photobiology, A: Chemistry, ISSN 1010-6030, 02/2019, Volume 371, pp. 292 - 299
A combined FTIR matrix isolation and theoretical B3LYP/6-311++G(2d,2p) study of 2-(tetrazol-5-yl)benzoic acid isolated in solid nitrogen was performed. Out of... 
Matrix isolation | Potential energy surface | Azoles | Isomers | FTIR | ISOLATION FTIR | CHEMISTRY | CHEMISTRY, PHYSICAL | TETRAZOLE | DERIVATIVES | Potential energy | Benzoic acid | Carbodiimide | Radiation | Tetrazoles | Infrared spectra | Nitrogen | Hydrogen bonds | Acids | Irradiation | Solid nitrogen | Photochemistry
Journal Article
Chemistry - A European Journal, ISSN 0947-6539, 02/2019, Volume 25, Issue 7, pp. 1795 - 1805
Uranium and thorium hydrides are known as functional groups for ligand stabilized complexes and as isolated molecules under matrix isolation conditions. Here,... 
density functional calculations | infrared | uranium | matrix isolation | thorium
Journal Article
CHEMISTRY-A EUROPEAN JOURNAL, ISSN 0947-6539, 02/2019, Volume 25, Issue 7, pp. 1795 - 1805
Uranium and thorium hydrides are known as functional groups for ligand stabilized complexes and as isolated molecules under matrix isolation conditions. Here,... 
COMPLEXES | THEORETICAL EVIDENCE | CORRELATION-ENERGY | infrared | IDENTIFICATION | CHEMISTRY, MULTIDISCIPLINARY | URANIUM ATOMS | EXCHANGE-ENERGY | density functional calculations | matrix isolation | thorium | UO2 | uranium | GAUSSIAN-BASIS SETS | VALENCE
Journal Article