The calculation of molecular parameters for a molecule with an internal rotor

Autor:	Kojiro Takagi, Xudong T. Wu, Yun-Bo Duan, Indranath Mukhopadhyay, Li Wang
Rok vydání:	1999
Předmět:	Force constant symbols.namesake Classical mechanics Chemistry symbols General Physics and Astronomy Molecule Torsion (mechanics) Thermodynamics Physical and Theoretical Chemistry Hamiltonian (quantum mechanics)
Zdroj:	The Journal of Chemical Physics. 111:2385-2391
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.479616
Popis:	A derivation for the formulas to calculate centrifugal distortion constants, based on a recent formulation [Duan and Takagi, Phys. Lett. A (1995)] of centrifugal distortion effects for a molecule containing a threefold symmetric internal rotor, is presented. Some constants which are independent of the barrier derivatives, especially the constants representing interactions between torsion and rotation, are given in terms of molecular structural parameters and force constants. These calculated constants are helpful in the reduction of the Hamiltonian and in the analysis of observed transitions. The derived formulas are applied to numerical calculations of the centrifugal distortion constants of methanol. It is shown that most of the calculated constants are in good agreement with those obtained from the fitting to experimental data.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ee628df2fdbd52f74a0d59c10a5050fb https://doi.org/10.1063/1.479616 Zobrazit plný text záznamu