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The Vibrational Levels of Ammonia by Céline Léonard; Nicholas C Handy; Stuart Carter; Joel M Bowman is a Chemistry article available to read on EtoBox.
What is The Vibrational Levels of Ammonia about?
A new six-dimensional potential energy function (PEF) of ammonia expressed in internal coordinates is determined by fitting to points evaluated by Density Functional Theory with the B97-1 functional. The C 36 and D 3h structures are treated on an equal footing. The inversion barrier is 1820 cm -1 , which is in very good agreement with the experimental value of 1834 cm -1 . The minimum 'reaction path' is well defined by the analytic function up to 40°for the umbrella angle. Using this PEF, the vibrational levels are calculated variationally using three different methods. The first employs the internal kinetic energy operator developed for ammonia by Handy, Carter and Colwell (Mol. Phys. 96 (1999) 477). The second uses the code MULTIMODE (J. Chem. Phys. 107 (1997) 10458), which involves the kinetic energy operator as expressed in normal coordinates by Watson. The third uses an implementation of the reaction path hamiltonian (J. Chem. Phys. 72 (1980) 99) within the MULTIMODE code. All three approaches give similar energies for the vibrational energies of ammonia, and these agree with experiment to within 15 cm -1 for the fundamental vibrations.
Who reads The Vibrational Levels of Ammonia?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Céline Léonard; Nicholas C Handy; Stuart Carter; Joel M Bowman
- Publisher
- Elsevier Science; Elsevier ; Elsevier Ltd.; Pergamon Press Ltd.; Elsevier BV (ISSN 1386-1425)
- Published
- 2002
- Language
- EN
- Field
- Chemistry (Physical Sciences)