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Calculation of vibrational spectra of some tetraphenyl porphyrins
- Source :
- Molecular Physics. 114:643-649
- Publication Year :
- 2016
- Publisher :
- Informa UK Limited, 2016.
-
Abstract
- In this paper, we report vibrational energy levels of some tetraphenylporphyrins and its cation radicals, i.e. Cu[TPP], Cu[TPP]+, Ni(TPP), Ni(TPP)+, ClFe(TPP) and ClFe(TPP)+ using U(2) algebraic model Hamiltonian. In our study, we have used five fitting parameters which provide better comparisons between the experimental and theoretical calculations throughout the study. RMS deviation has been improved in this paper due to the inclusion of intermode couplings in algebraic model.Structure of metalloporphyrinsIn our work, we study the spectroscopic features of some biomolecules using Lie algebraic methods. This will be sought to be accomplished by studying the different vibrational energy levels as function of vibrational quantum numbers for certain biomolecules. Possibilities of local-to-normal transition in viable cases will be taken into consideration. In addition, new vibrational parameters for certain biomolecules will be sought to be identified for cases where Lie algebraic approach has not be...
- Subjects :
- Vibrational energy
Chemistry
Radical
Biophysics
010402 general chemistry
Condensed Matter Physics
Quantum number
01 natural sciences
0104 chemical sciences
symbols.namesake
Computational chemistry
0103 physical sciences
Lie algebra
Algebraic model
symbols
Physical chemistry
Computer Science::Symbolic Computation
Physical and Theoretical Chemistry
Algebraic number
010306 general physics
Hamiltonian (quantum mechanics)
Molecular Biology
Vibrational spectra
Subjects
Details
- ISSN :
- 13623028 and 00268976
- Volume :
- 114
- Database :
- OpenAIRE
- Journal :
- Molecular Physics
- Accession number :
- edsair.doi...........76a0b065e02cad60f5cc69cad4c46bff
- Full Text :
- https://doi.org/10.1080/00268976.2015.1110628