Application of algebraic method to the high overtones of C6H6 and C6D6

Both the spectra and infrared transition strengths of C6H6 and C6D6 for the CH stretching overtones up to as high as v = 10 are described in high precision with few parameters (six for the spectra and four for the transition strengths) by the Iachello–Oss algebraic model. The Hamiltonian model is s...

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Bibliographic Details
Published in:International journal of quantum chemistry 2005, Vol.101 (2), p.174-185
Main Authors: Lu, Daoming, Lu, Liping, Ping, Jialun
Format: Article
Language:English
Subjects:
algebraic model
Benzene
stretching mode
symmetrized boson representation
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Summary:Both the spectra and infrared transition strengths of C6H6 and C6D6 for the CH stretching overtones up to as high as v = 10 are described in high precision with few parameters (six for the spectra and four for the transition strengths) by the Iachello–Oss algebraic model. The Hamiltonian model is solved in the symmetry adapted bases, which are constructed by the symmetrized boson representation (SBR) technique. The results show that the combination of the algebraic method and SBR technique is a powerful method for describing vibrations of large molecules and high overtones. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.20214