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Author : Kirk A. Peterson
Release : 1990
Genre :
Kind : eBook
Book Rating : /5 ( reviews)
Book Synopsis Ab Initio Calculations of the Rotational and Rotational- Vibrational Spectra of Molecular Ions by : Kirk A. Peterson
Download or read book Ab Initio Calculations of the Rotational and Rotational- Vibrational Spectra of Molecular Ions written by Kirk A. Peterson. This book was released on 1990. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Debra J. Searles
Release : 2013-03-14
Genre : Science
Kind : eBook
Book Rating : 619/5 ( reviews)
Book Synopsis Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra by : Debra J. Searles
Download or read book Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra written by Debra J. Searles. This book was released on 2013-03-14. 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.
Author : Dusan Papousek
Release : 1997-10-31
Genre : Science
Kind : eBook
Book Rating : 456/5 ( reviews)
Book Synopsis Vibrational-rotational Spectroscopy And Molecular Dynamics by : Dusan Papousek
Download or read book Vibrational-rotational Spectroscopy And Molecular Dynamics written by Dusan Papousek. This book was released on 1997-10-31. 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.
Author : Kirk A. Peterson
Release : 1990
Genre :
Kind : eBook
Book Rating : /5 ( reviews)
Book Synopsis Ab Initio Calculations of the Rotational and Rotational- Vibrational Spectra of Molecular Ions by : Kirk A. Peterson
Download or read book Ab Initio Calculations of the Rotational and Rotational- Vibrational Spectra of Molecular Ions written by Kirk A. Peterson. This book was released on 1990. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Grady Dene Carney
Release : 1973
Genre : Quantum chemistry
Kind : eBook
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Book Synopsis Ab-initio Calculation of Vibrational-rotational Properties for the Ground Electronic State of the H3 Molecular Ion by : Grady Dene Carney
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. This book was released on 1973. Available in PDF, EPUB and Kindle. Book excerpt:
