Zobrazeno 1 - 10
of 61
pro vyhledávání: '"Richard L. Redington"'
Publikováno v:
Zeitschrift für Physikalische Chemie. 222:1197-1211
Fourier transform infrared (FTIR) absorption spectra in the 2000 to 3500 cm–1 range are reported for the gaseous 16 O, 16 O- and 18 O, 18 O-isotopomers of tropolone[OH(OD)] at 25 oC. The spectral doublet component separations are near 20 and 19 cm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::65eda1f7ed4b10b887ea5dc17285ac92
https://doi.org/10.1524/zpch.2008.5383
https://doi.org/10.1524/zpch.2008.5383
Autor:
Richard L. Redington
Publikováno v:
The Journal of Physical Chemistry A. 110:1600-1607
Computational studies of 12 64-electron homologues and isomers of tropolone in the S(0) electronic ground state are reported. Three minimum-energy structures, tropolone (Tp), 5-azatropolone (5Azt), and 5-H-5-azatropolonium (5AztH(+)), have an interna
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4e1e53c95f4be05330728b8ca589f6a5
https://doi.org/10.1021/jp053928s
https://doi.org/10.1021/jp053928s
Publikováno v:
International Journal of Quantum Chemistry. 100:779-787
Theoretical studies have been carried out to elucidate the ground-state unimolecular decomposition channels for propynoic acid (PA) in the gas phase. In this paper we present details of mechanisms for the decarboxylation and decarbonylation channels
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ecf9adbb2c8d262e9ae75f96d59819b2
https://doi.org/10.1002/qua.20244
https://doi.org/10.1002/qua.20244
Autor:
Richard L. Redington, Robert L. Sams
Publikováno v:
Chemical Physics. 283:135-151
Nitrogen pressure broadening effects are observed on the high resolution ( 0.0025 cm −1 ) FTIR spectrum of gaseous tropolone at 298 K and 32 m of path length. Broadening observations on narrow absorption spikes contribute to understanding of the sp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b7a16c797a201045aa0a501dbe024b27
https://doi.org/10.1016/s0301-0104(02)00614-6
https://doi.org/10.1016/s0301-0104(02)00614-6
Autor:
Robert L. Sams, Richard L. Redington
Publikováno v:
The Journal of Physical Chemistry A. 106:7494-7511
The infrared absorption spectrum of tropolone vapor at 25 °C, ∼0.01 Torr, and 32 m path length has been recorded from 960 to about 700 cm-1 at a resolution of 0.0025 cm-1. Twenty-nine cold band and hot band spectral tunneling doublets marked by sh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3830e040903b32ea91ebe0c67240251f
https://doi.org/10.1021/jp0122631
https://doi.org/10.1021/jp0122631
Autor:
Richard L. Redington
Publikováno v:
The Journal of Chemical Physics. 113:2319-2335
The minimum energy pathway leading between the tautomers of tropolone was calculated using molecular orbital (MO) methods. This, with various 1D and 2D cuts of the potential energy surface (PES) topography, reveals the {tunneling skeleton}/{tunneling
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9e44c25de375c11521238ba0b80ae3bd
https://doi.org/10.1063/1.482046
https://doi.org/10.1063/1.482046
Publikováno v:
The Journal of Chemical Physics. 113:2304-2318
Infrared spectra of tropolone(OH) and tropolone(OD) obtained from vapor phase, solvated, and rare gas matrix-isolated samples, and from fluorescence dip infrared spectroscopy experiments by Frost et al. on jet-cooled samples, are analyzed with the gu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bd23f38449671334c82f15385e80818f
https://doi.org/10.1063/1.482045
https://doi.org/10.1063/1.482045
Autor:
Richard L. Redington
Publikováno v:
The Journal of Physical Chemistry A. 104:3806-3818
The symmetrical geometries of 1,3-cyclobutadiene (CB) and substitutional vacancies in crystalline fcc Ar allow purely ab initio MO estimations to be made for the stabilization energies of several symmetric trapping sites in the Ar/CB matrix system at
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::63276f3985e282aeccaf10968844d9be
https://doi.org/10.1021/jp9940102
https://doi.org/10.1021/jp9940102
Autor:
Richard L. Redington
Publikováno v:
The Journal of Chemical Physics. 109:10781-10794
MO computations of vibrational spectra for 1,3-cyclobutadiene (CB) and CB:CO2 van der Waals molecule isotopomers at the MP2/6-311++G(2d,2p) level of MO theory are analyzed together with the extensive Ar/CB matrix-isolation spectra of the Michl group,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::30e6ec14a3f3ffe2d5938d46c979c849
https://doi.org/10.1063/1.477776
https://doi.org/10.1063/1.477776
Autor:
Richard L. Redington
Publikováno v:
The Journal of Chemical Physics. 102:7325-7331
Infrared (IR) spectra of the 6,7Li isotopomers of the LiF species isolated in rare gas matrices are interpreted with the input of molecular geometries and vibrational spectra computed using ab initio molecular orbital (MO) theory at the MP2/6‐31G*
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e3fec2f133f2d011a56812a4db4d470e
https://doi.org/10.1063/1.469044
https://doi.org/10.1063/1.469044