Download or read book Vibrational Analysis and Structure of Some Small Nitrogen Containing Molecules written by Stewart Fowler Bush and published by . This book was released on 1967 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Conformationaly Analysis of Some Nitrogen Containing Molecules by Spectroscopic and Theoretical Methods written by Jennifer Leigh Ives and published by . This book was released on 1992 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1994 with total page 892 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Vibrational Analysis of Small Molecules at the Complete Basis Set Limit written by Whitney James Morgan and published by . This book was released on 2019 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt: Vibrational analysis is an ab initio technique that explains the infrared spectrum of a molecule by describing its internal motion. Spectroscopists and astronomers rely on this information to explore molecular vibrations observed in the laboratory or in the interstellar medium of space. In this work, we showcase computational chemistry methods that are able to predict anharmonic vibrational frequencies to sub-wavenumber, or spectroscopic, accuracy. We benchmarked this impressive capability with formaldehyde before applying similar methods to other small molecules of interest. The first is hydrogen sulfide cation; which has yet to be observed in space but is a likely contributor to interstellar sulfur depletion. Another important astronomical molecule, cyclopropenylidene, is then critically analyzed due to recent challenges in its theoretical description. Lastly, the fundamental vibrations and energy level splittings of the elusive methyl anion are explored with high-level methods.
Download or read book Masters Theses and Doctoral Dissertations in the Pure and Applied Sciences Accepted by Colleges and Universities of the United States written by and published by . This book was released on 1968 with total page 536 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Infrared Spectral Interpretation written by Brian C. Smith and published by CRC Press. This book was released on 2018-02-06 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt: This author's second volume introduces basic principles of interpreting infrared spectral data, teaching its readers to make sense of the data coming from an infrared spectrometer. Contents include spectra and diagnostic bands for the more common functional groups as well as chapters on polyester spectra and interpretation aids. Discussions include: Science of infrared interpretation Light and molecular vibrations How and why molecules absorb infrared radiation Peak heights, intensities, and widths Hydrocarbons, carbonyl groups, and molecules with C-N bonds Polymers and inorganic molecules The use of atlases, library searching, spectral subtraction, and the Internet in augmenting interpretation Each chapter presents an introduction to the nomenclature and structure of a specific functional group and proceeds with the important diagnostic bands for each group. Infrared Spectral Interpretation serves both novices and experienced practitioners in this field. The author maintains a website and blog with supplemental material. His training course schedule is also available online.
Download or read book Revealing the Structure and Dynamics of Small molecule Solutions and Proteins Using Theoretical Vibrational Spectroscopy written by and published by . This book was released on 2014 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Due to the sensitivity of vibrational chromophores to their local environments, linear and ultrafast vibrational spectroscopy have proven to be very useful techniques for studying the structure and dynamics of condensed phases. Because spectroscopic techniques encode information related to the time-dependent configuration of an entire system into spectra resolved over at most a few dimensions, however, it is very difficult to interpret vibrational line shapes in a detailed and unambiguous manner. One approach to surmounting this difficulty is to calculate vibrational line shapes from molecular dynamics (MD) simulations by employing vibrational response theory and spectroscopic maps. (The maps relate observables in classical MD simulations to quantum spectroscopic quantities.) Once validated by comparison of experimental and theoretical line shapes, MD simulations can be used as an unequivocal basis for the interpretation of vibrational spectra. Here, we employ this approach in order to gain insight into small-molecule solutions and proteins. After sketching the theoretical formalism underlying the calculations of vibrational spectra (Chapter 2), vibrational spectroscopic analysis of the urea/water (Chapter 3) and cyanide/water (Chapter 4) solutions is presented. Analysis of linear infrared (IR) line shapes provides information concerning the local solvation structure of these molecules, while analysis of two-dimensional IR and anisotropy decay yields insight into frequency and rotational dynamics. The remainder of this work concerns the vibrational spectroscopy of the amide I (mostly CO-stretch) band of proteins. After presenting additional theoretical formalism and maps for protein spectroscopy (Chapter 5), the maps are evaluated by examining IR spectra for a single conformation of an alpha-helical model peptide in the gas phase (Chapter 6). These methods are then applied to evaluate the 2D IR spectra of two important biological systems: polyglutamine (Chapter 7) and the potassium ion channel KcsA (Chapter 8). Notably, these studies employ isotope-labeling techniques to isolate the vibrational response of a subset of amide I modes in a non-perturbative fashion. Finally, extensions to the theory are presented to enable the computation of amide I vibrational sum-frequency generation spectra (Chapter 9), which are expected to be sensitive to the structures of interfacial proteins.
Download or read book A Solid State Vibrational Analysis of the Group Six Cyanic Acids and an N14 NMR Structural Study of Linear Triatomic Nitrogen Molecules written by Jay Edward Kent and published by . This book was released on 1966 with total page 202 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Publications of the National Institute of Standards and Technology Catalog written by National Institute of Standards and Technology (U.S.) and published by . This book was released on 1991 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Binary Fluorides written by Donald T. Hawkins and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 250 pages. Available in PDF, EPUB and Kindle. Book excerpt: Coverage For some time, we have contemplated a comprehensive review of the structures and force fields of the binary fluorides. This bibliography of 1498 references marks the first step of that effort. We are pub lishing this material now rather than waiting until the review is complete some two years hence because we believe that the information already accumulated will be of immediate use to a broad spectrum of researchers. Anyone ambitious enough to read through all the articles on binary fluorides will find that the struc tures and force fields of many of these molecules are at present unknown. For example, it has not been clearly established to which point group(s) the lanthanide trifluorides should be assigned. There remain interesting problems relating to the role of Jahn-Teller and pseudo-Jahn-Teller distortions in some of the transition metal fluorides such as VF , MoF , ReF , and ReF , to name only a few. One s s 6 7 also finds fascinating examples of large-amplitude motions, or pseudorotations, as they are often called, in such molecules as XeF 6, I F 7, and PF 5' For those binary fluorides whose equilibrium geometries are precisely known, there still exists the problem of accurately determining the harmonic force field. In a few cases, most notably the Group VA trifluorides, there has been some attempt made at extracting the cubic and quartic contributions to the force field.
Download or read book Advances in Chemical Physics Volume 20 written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2009-09-08 with total page 423 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.
Download or read book Master s Theses and Doctoral Dissertations in the Pure and Applied Sciences written by and published by . This book was released on 1969 with total page 188 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Vibrational Spectra Molecular Structure and Conformational Analysis of Some Molecules with Anharmonic Vibrations written by Dennis Jay Gerson and published by . This book was released on 1980 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Nuclear Science Abstracts written by and published by . This book was released on 1974-07 with total page 978 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Energy Research Abstracts written by and published by . This book was released on 1990 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Technical News Bulletin written by and published by . This book was released on 1973 with total page 28 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Technical News Bulletin written by United States. National Bureau of Standards and published by . This book was released on 1958 with total page 742 pages. Available in PDF, EPUB and Kindle. Book excerpt:
