P. Garcia

Bergische Universität Wuppertal, Wuppertal, North Rhine-Westphalia, Germany

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Publications (3)9.05 Total impact

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    ABSTRACT: The first high-resolution Fourier transform infrared spectrum of the ν1 fundamental band of the 79Br14N18O isotopic species of nitrosyl bromide located at 1751.29495(2)cm−1 has been analyzed. Using the Watson-type A-reduced Hamiltonian, the study of the rovibrational transitions has been performed. Rotational constants, quartic and sextic centrifugal distortion terms for the ν1=1 and for the vibrational ground state have been derived. The ground state parameters obtained in this work have been compared to the corresponding constants determined by an empirically refined MRCI (MultiReference Configuration Interaction) force field available in the literature.
    No preview · Article · May 2005 · Journal of Molecular Structure
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    ABSTRACT: The nu2 fundamental bands of different isotopomers of BrNO2 (79Br15N16O2, 81Br15N16O2, 79Br14N18O2 and 79Br14N16O18O) located around 13 µm were recorded using high-resolution Fourier transform infrared spectrometry. More than 8000 lines of all these isotopomers were reproduced using a Watson-type A-reduced Hamiltonian with a root-mean-square deviation of better than 7 × 10-4 cm-1 for the four isotopomers. Rotational and centrifugal distortion constants for the nu2 = 1 states as well as for the vibrational ground states of these isotopomers were determined. For the first time, an analysis of the ground-state rotational constants obtained in this study combined with the constants obtained in our previous work on the nu2 bands of 79Br14N16O2 and 81Br14N16O2 has allowed us to calculate the rm structure of nitryl bromide. The structural parameters obtained were rm(Br-N) = 2.0118(16) Å, rm(N-O) = 1.1956(12) Å and alpha(O-N-O) = 131.02(12) Å. A new ab initio structure of nitryl bromide calculated at the CCSD(T)/SDB-aug-cc-pVQZ level of theory is presented and was found to be in fair agreement with the experimental structure.
    No preview · Article · Aug 2004 · Molecular Physics
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    ABSTRACT: The molecular structure of FC(O)I has been determined by gas electron diffraction. High-level ab initio methods, including coupled-cluster and the new correlation-consistent basis sets for fourth row elements, have been used to calculate the structure of FC(O)I. A comprehensive vibrational spectroscopic study (both IR and Raman) complemented by high-level calculations has also been performed. Furthermore, UV, mass, and NMR spectra have been recorded for FC(O)I. The matrix photochemistry of FC(O)I has been studied with a low-pressure mercury lamp and with a high-pressure xenon lamp in combination with interference and cut-off filters. UV photolysis revealed the formation of the OC. IF and OC.FI complexes and further photolysis of these complexes at lambda>320 nm resulted in a re-formation of FC(O)I. The structural conformation of the complexes has been characterized by comparing shifts in their CO and IF vibrational modes with respect to those of the free species. The structures, vibrational properties, and stability of the complexes were analyzed with the aid of coupled-cluster ab initio calculations.
    Preview · Article · Feb 2004 · Chemistry