Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra

Nonfiction, Science & Nature, Science, Chemistry, Physical & Theoretical
Cover of the book Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra by Debra J. Searles, Ellak I.v. Nagy-Felsobuki, Springer Berlin Heidelberg
View on Amazon View on AbeBooks View on Kobo View on B.Depository View on eBay View on Walmart
Author: Debra J. Searles, Ellak I.v. Nagy-Felsobuki ISBN: 9783662055618
Publisher: Springer Berlin Heidelberg Publication: March 14, 2013
Imprint: Springer Language: English
Author: Debra J. Searles, Ellak I.v. Nagy-Felsobuki
ISBN: 9783662055618
Publisher: Springer Berlin Heidelberg
Publication: March 14, 2013
Imprint: Springer
Language: English

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.

View on Amazon View on AbeBooks View on Kobo View on B.Depository View on eBay View on Walmart

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.

More books from Springer Berlin Heidelberg

Cover of the book Network Radar Countermeasure Systems by Debra J. Searles, Ellak I.v. Nagy-Felsobuki
Cover of the book Analyzing Compositional Data with R by Debra J. Searles, Ellak I.v. Nagy-Felsobuki
Cover of the book Intuitionistic Preference Modeling and Interactive Decision Making by Debra J. Searles, Ellak I.v. Nagy-Felsobuki
Cover of the book Advanced Fluorescence Reporters in Chemistry and Biology III by Debra J. Searles, Ellak I.v. Nagy-Felsobuki
Cover of the book Oxidative Injury in Dermatopathology by Debra J. Searles, Ellak I.v. Nagy-Felsobuki
Cover of the book Chlamydial Infections by Debra J. Searles, Ellak I.v. Nagy-Felsobuki
Cover of the book Topological Galois Theory by Debra J. Searles, Ellak I.v. Nagy-Felsobuki
Cover of the book Nachhaltigkeitswissenschaften by Debra J. Searles, Ellak I.v. Nagy-Felsobuki
Cover of the book Experimenting on a Small Planet by Debra J. Searles, Ellak I.v. Nagy-Felsobuki
Cover of the book Low-carbon City and New-type Urbanization by Debra J. Searles, Ellak I.v. Nagy-Felsobuki
Cover of the book Leistungsförderndes Entgelt erfolgreich einführen by Debra J. Searles, Ellak I.v. Nagy-Felsobuki
Cover of the book Urodynamik by Debra J. Searles, Ellak I.v. Nagy-Felsobuki
Cover of the book Smart Card Application Development Using Java by Debra J. Searles, Ellak I.v. Nagy-Felsobuki
Cover of the book Bionic Optimization in Structural Design by Debra J. Searles, Ellak I.v. Nagy-Felsobuki
Cover of the book Degrees of Affinity by Debra J. Searles, Ellak I.v. Nagy-Felsobuki
We use our own "cookies" and third party cookies to improve services and to see statistical information. By using this website, you agree to our Privacy Policy