Academic Journal
Derivation of ρ-dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism.
| Τίτλος: | Derivation of ρ-dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism. |
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| Συγγραφείς: | Viglaska, Dominika, Rey, Michael, Nikitin, Andrei V., Tyuterev, Vladimir G. |
| Πηγή: | Journal of Chemical Physics; 8/28/2020, Vol. 153 Issue 8, p1-14, 14p, 4 Diagrams, 5 Charts, 4 Graphs |
| Θεματικοί όροι: | Coordinate transformations, Polyatomic molecules, Curvilinear coordinates, Molecules |
| Περίληψη: | In this paper, we report a series of transformations for the construction of a Hamiltonian model for nonrigid polyatomic molecules in the framework of the Hougen–Bunker–Johns formalism (HBJ). This model is expressed in normal mode coordinates for small vibrations and in a specific coordinate ρ to describe the large amplitude motion. For the first time, a general procedure linking the "true" curvilinear coordinates to ρ is proposed, allowing the expression of the potential energy part in the same coordinate representation as the kinetic energy operator, whatever the number of atoms. A Lie group-based method is also proposed for the derivation of the reference configuration in the internal axis system. This work opens new perspectives for future high-resolution spectroscopy studies of nonrigid, medium-sized molecules using HBJ-type Hamiltonians. Illustrative examples and computation of vibrational energy levels on semirigid and nonrigid molecules are given to validate this method. [ABSTRACT FROM AUTHOR] |
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| Βάση Δεδομένων: | Complementary Index |
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