High resolution infrared spectroscopy

Fehrensen B, Luckhaus D and Quack M 1999 Inversion tunneling in aniline from high resolution infrared spectroscopy and an adiabatic reaction path Hamiltonian approach Z. Phys. Chem., NF 209 1-19... 

M. Farnik and D. J. Nesbitt, Intramolecular energy transfer between oriented chromophores High resolution infrared spectroscopy of HCltrimer. / Chem. Phys. 121, 12386 12395 (2004). 

Bemath, P. F. (1990), High Resolution Infrared Spectroscopy of Transient Molecules, Ann. Rev. Phys. Chem. 41,91. 

Nesbitt, D. J. (1988), High-Resolution Infrared Spectroscopy of Weakly Bound Molecular Complexes, Chem. Rev. 88, 843. 

The ten chapters are organized into three main sections. The first four chapters (Jansson) introduce the reader to basic concepts and progress through a survey of both traditional linear and modern nonlinear methods. Chapters 5 (Jansson), 6 (Blass and Halsey), and 7 (Halsey and Blass) detail specific applications of a proven method to the fields of electron spectroscopy for chemical analysis (ESCA) and high-resolution infrared spectroscopy via three different instrumental techniques. Also included are brief examples of applications to nuclear and Raman spectroscopy. The final section, Chapters 8 (Frieden), 9 (Howard), and 10 (Howard), illustrates recent work and reveals some directions for potential future research. 

Chabal, Y. J. High-resolution infrared spectroscopy of adsorbates on semiconductor surfaces hydrogen on Si(100) and Ge(100). Surface Science 168, 594—608 (1986). 

Hybrid DFT with Becke-3-Lee-Yang-Parr functional Ding et al., Ref. 102. /High-resolution infrared spectroscopy Maki, Ref. 111. 

Nesbitt, D.J. (1988a). High-resolution infrared spectroscopy of weakly bound molecular complexes, Chem. Rev. 88, 843-870. 

High-resolution infrared spectroscopy of lowdimensional magnetic oxides... 

By combining high-level ab initio calculations with high-resolution infrared spectroscopy, the equilibrium bond lengths in x-frans-butadiene have been determined to an unprecedented precision of 0.1 pm. The values found for the pair of n-electron delocalized double bonds and the delocalized central single bond are 133.8 and 135.4 pm, respectively. The data provide definitive structural evidence that validates the fundamental concepts of n-electron delocalization, conjugation, and bond alternation in organic chemistry. 

The abundance of fluorine relative to other elements has not been easily measured in stars owing to its low abundance and unfavorable emission lines. Mostmeasurements that have been made derive from high-resolution infrared spectroscopy ofspectra from stars, from the HF molecule. These show somewhat variable F/O ratios encompassing the solar ratio. Much work remains to be done before astronomical science can use the F abundance to draw strong conclusions about the rate of F nucleosynthesis relative to those of the other elements. 

Sarka, K., Papou k, D., Bohacek, L First International Seminar on High Resolution Infrared Spectroscopy, Prague, 1970. 

Anderson, D., S. Davis, and D. Nesbitt 1997, Sequential solvation of HCl in argon High resolution infrared spectroscopy of Ar,iHCl(7i=l,2,3) . J. Chem. Phys. 107, 1115M127. 

The molecules OCO, SCS, and OCS are linear. Bond lengths are given in Tables 21.5 and 21.6. In carbon dioxide the carbon-oxygen bond is intermediate in length between a double and triple bond. The studies of CO2 and CS2 by high resolution infrared spectroscopy provide an example of the use of this method for molecules which cannot be studied by the microwave method because they have no permanent dipole moment. The structure of the CS2 molecule has also been studied in the crystalline state. (C—S, 1-56 A). Under a pressure of 30 kbar CS2 polymerizes to a black solid for which a chain structure has been suggested. ... 

About 25 years ago experimental and theoretical studies of molecular structures and conformational properties were done quite separately. Because theoretical methods have also become applicable for reasonably sized molecules, experimental investigators started to take advantage of these methods and included molecular mechanics (MM), semi-empirical, and later ab initio and/or density flmctional (DFT) calculations in their experimental analyses. Today, because computer programs are very easy to use and sufficient computer capacity is generally available, most experimental studies of gas phase structures by gas electron diffraction (GED), microwave (MW), or high-resolution infrared spectroscopy are combined with theoretical calculations. 

As mentioned in the previous papers, spectroscopy (sp) and electron diffraction (ed) have their own merits and demerits and, in many cases, a combined use of them should result in the most accurate structure for free molecules. The connections among the structural parameters determined by the ed and sp methods are shown in Table 1. Information about geometry comes from the bonded and non-bonded internuclear distances determined by ED and also from the rotational constants determined by sp. One has to test in the first place whether these values are consistent with each other. One of the experimental examinations is shown in Figure 1.t For BF3, the discrepancies between the measured ed intensities (dots) and those calculated from the rotational constants B0 (measured by Ginn etaL by high-resolution infrared spectroscopy), with corrections for vibrational effects, are well within the estimated limits of experimental error. The rz (B-F) distances determined by ed and sp independently are 1311 0.0012 A and 13113 ... 

G.N. Zhizhin (Editor), High Resolution Infrared Spectroscopy, Mir, Moscow, 1972 (in Russian). 

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