Your browser doesn't support javascript.
loading
Show: 20 | 50 | 100
Results 1 - 1 de 1
Filter
Add more filters











Database
Language
Publication year range
1.
J Chem Phys ; 141(5): 054306, 2014 Aug 07.
Article in English | MEDLINE | ID: mdl-25106586

ABSTRACT

The carbon dioxide Raman spectrum is simulated within an algebraic approach based on curvilinear coordinates in a local representation. The two main advantages of the present algebraic approach are a possible connection with configuration space and the correct description of systems with either local or normal mode character. The system Hamiltonian and polarizability tensor are expanded in terms of curvilinear coordinates. The curvilinear coordinates are in turn expanded into normal coordinates, obtaining an algebraic representation in terms of normal bosonic operators. A canonical transformation maps the operators into a local algebraic representation. The final step is an anharmonization procedure to local operators. The Raman spectrum of CO2 has been simulated, obtaining results close to experimental accuracy, and polarizability transition moments for the Raman spectral lines between 1150 cm(-1) and 1500 cm(-1) are reported. The comparison between experimental and simulated spectra has provided six new CO2 experimental vibrational terms.

SELECTION OF CITATIONS
SEARCH DETAIL