Download or read book Ab Initio Calculations of the Rotational and Rotational Vibrational Spectra of Molecular Ions written by Kirk A. Peterson and published by . This book was released on 1990 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Ab Initio Variational Calculations of Molecular Vibrational Rotational Spectra written by Debra J. Searles and published by Springer Science & Business Media. This book was released on 2013-03-14 with total page 245 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work had its beginnings in the early 1980s at the University ofWollongong, with significant contributions from Dr. Margret Hamilton, Professors Peter G. Burton and Greg Doherty. The emphasis was to develop computer code to solve the nuclear Schrodinger problem. For bent triatomic molecules the project was fmally realized at the University of Newcastle a decade or so later, with the contribution from Ms. Feng Wan g. Aspects of this work are now taught in the quantum mechanics and electron spectroscopy courses at The University of Newcastle. Even now "complete" ab initio solutions of the time-independent SchrOdinger equation is not commonplace for molecules containing four atoms or more. In fact, when using the Eckart-Watson nuclear Hamiltonian a further restriction needs to be imposed; that is, the molecule is restricted to undergoing small amplitudes of vibration. This Hamiltonian is useful for molecules containing massive nuclei and moreover, has been extremely useful in interpreting the rovibrational spectra of small molecules. Nevertheless, a number of nuclear Hamiltonians that do not embed an equilibrium geometry have become well established and are extremely successful in interpreting rovibrational spectra of floppy molecules. Furthermore, solution algorithms vary greatly from research group to research group and it is still unclear which aspects will survive the next decade. For example, even for a triatomic molecule a general form of a potential function has not yet been uncovered that will generally interpolate with accuracy and precision ab initio discrete surfaces.
Download or read book Vibrational rotational Spectroscopy And Molecular Dynamics written by Dusan Papousek and published by World Scientific. This book was released on 1997-10-31 with total page 576 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book reviews the results of vibration-rotational spectroscopy of molecules obtained recently by combining modern computational methods of quantum chemistry with the new techniques of high-resolution rotational and vibration-rotational spectroscopy. It shows for example that the tunneling vibration-rotational spectroscopy of the van der Waals complexes provides a new look at intermolecular forces while the high precision and sensitivity of the submillimeter-wave and Fourier transform microwave spectroscopy make it possible to study complex rotational spectra of molecules in excited vibrational states. New results of high level ab initio quantum chemical computations of vibrational and rotational energy levels and dipole moment functions of unusual molecules will be discussed together with the recent discovery of clustering of energy levels in asymmetric tops. Group theoretical analysis of floppy molecules, especially the tunneling effects in nonrigid molecules, will also be discussed.
Download or read book Ab initio Calculation of Vibrational rotational Properties for the Ground Electronic State of the H3 Molecular Ion written by Grady Dene Carney and published by . This book was released on 1973 with total page 668 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Ab Initio Calculations of the Rotational and Rotational Vibrational Spectra of Molecular Ions written by Kirk A. Peterson and published by . This book was released on 1990 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Coupled Cluster Predictions of the Rotational and Vibrational Spectra of Molecular Ions written by Youngshang Pak and published by . This book was released on 1996 with total page 536 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Spectroscopy and Quantum Dynamics written by Roberto Marquardt and published by Elsevier. This book was released on 2020-09-18 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Spectroscopy and Quantum Dynamics, an exciting new work edited by Professors Martin Quack and Roberto Marquardt, contains comprehensive information on the current state-of-the-art experimental and theoretical methods and techniques used to unravel ultra-fast phenomena in atoms, molecules and condensed matter, along with future perspectives on the field. Contains new insights into the quantum dynamics and spectroscopy of electronic and nuclear motion Presents the most recent developments in the detection and interpretation of ultra-fast phenomena Includes a discussion of the importance of these phenomena for the understanding of chemical reaction dynamics and kinetics in relation to molecular spectra and structure
Download or read book Energy Research Abstracts written by and published by . This book was released on 1980 with total page 740 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Vibrational Spectra Conformational Stability Barriers to Internal Rotation and Ab Initio Calculations of Some Three Four and Five membered Ring Molecules written by Xiang Zhu and published by . This book was released on 1994 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Highly Accurate Spectroscopic Parameters from Ab Initio Calculations written by Christopher J. Stein and published by Springer. This book was released on 2016-07-25 with total page 63 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this thesis accurate predictions for the spectroscopic parameters of l-C3H+ and C4 are made from state-of-the-art electronic structure calculations. Both molecules are of interest to interstellar cloud chemistry and only scarce experimental information about their rovibrational properties is available. Christopher J. Stein recapitulates the basics of the computational methods applied and gives an in-depth description of the computer program developed for the rovibrational calculations.
Download or read book Infrared Laser Spectroscopy of Molecular Ions and Clusters written by Martin Gruebele and published by . This book was released on 1988 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Partition Functions and Thermodynamic Properties to High Temperatures for H 3 and H 2 written by R. W. Patch and published by . This book was released on 1968 with total page 84 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book NASA Technical Note written by and published by . This book was released on 1968 with total page 732 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Publications written by United States. National Bureau of Standards and published by . This book was released on 1977 with total page 766 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Publications of the National Institute of Standards and Technology 1988 Catalog written by Rebecca J. Pardee and published by . This book was released on 1989 with total page 360 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 1988 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Structure Reactivity and Thermochemistry of Ions written by Pierre Ausloos and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 491 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents the proceedings of a 1986 Advanced Study Institute entitled "Structure/Reactivity and Thermochemistry of Ions", held at Les Arcs, France, June 30 to July 11, 1986. The format of a NATO Institute is ideally suited to in-depth communications between scien tists of diverse backgrounds. Particularly in the field of ion physics and chemistry, where on-going research involves physicists, physical chemists, and organic chemists - who use a variety of experimental and theoretical techniques - it is found that in the relaxed but stimula ting atmosphere of a NATO ASI, each professional group provides unique insights, leading to a better definition and solution of problems relating to the properties of gas phase ions. This book presents chapters based on the lectures presented at the Les Arcs ASI. The participants took the initiative to organize a number of specialized workshops - informal discussion groups which considered questions or problem areas of particular interest. The accounts of these sessions, which are also included in this book, make stimulating reading, and include considerable useful information. This Advanced Study Institute is the fourth in a series of NATO-spon sored institutes devoted to the chemistry and physics of ions in the gas phase. The first, in 1974, in Biarritz, France, focussed on "Interactions between Ions and Molecules".
