Lecture Notes in Chemistry

Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra

Authors: Searles, Debra J., Nagy-Felsobuki, Ellak I.v.

Free Preview

Buy this book

eBook $84.99
price for USA in USD (gross)
  • ISBN 978-3-662-05561-8
  • Digitally watermarked, DRM-free
  • Included format: PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Softcover $109.00
price for USA in USD
  • ISBN 978-3-540-57465-1
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
About this book

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.

Table of contents (9 chapters)

Table of contents (9 chapters)

Buy this book

eBook $84.99
price for USA in USD (gross)
  • ISBN 978-3-662-05561-8
  • Digitally watermarked, DRM-free
  • Included format: PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Softcover $109.00
price for USA in USD
  • ISBN 978-3-540-57465-1
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Loading...

Recommended for you

Loading...

Bibliographic Information

Bibliographic Information
Book Title
Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra
Authors
Series Title
Lecture Notes in Chemistry
Series Volume
61
Copyright
1993
Publisher
Springer-Verlag Berlin Heidelberg
Copyright Holder
Springer-Verlag Berlin Heidelberg
eBook ISBN
978-3-662-05561-8
DOI
10.1007/978-3-662-05561-8
Softcover ISBN
978-3-540-57465-1
Series ISSN
0342-4901
Edition Number
1
Number of Pages
IX, 190
Number of Illustrations
22 b/w illustrations
Topics