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ABSTRACT: The vibrational energy levels of C 20 isomers are calculated considering the local Hamiltonian of Morse potential using the U(2) Lie algebra. Here each bond of the molecule is replaced by a corresponding Lie algebra. Finally the local Hamiltonian is constructed considering the interacting Casimir and Majorana invariant operators. By constructing the Hamiltonian, we calculate the local mode vibrational energy levels of C 20 isomers and thus compare the accuracy of algebraic model with PM3 model.
Fullerenes Nanotubes and Carbon Nanostructures 10/2012; · 0.77 Impact Factor
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ABSTRACT: is being provided to the authors and readers for their technical service. It must be stressed that the manuscript still has to be subjected to copyediting, typesetting, English grammar and syntax corrections, professional editing and authors" review of the galley proof before it is published in its final form. Please note that during these publishing processes, many errors may emerge which could affect the final content of the manuscript and all legal disclaimers applied according to the policies of the Journal.
Journal of the Serbian Chemical Society 07/2012; · 0.88 Impact Factor
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ABSTRACT: Algebraic techniques are examined as a computational tool for the analysis and interpre-tation of the experimental vibrational spectra of small and medium sized molecules. These techniques are based on the idea of dynamical symmetry, which in turn is expressed through the language of unitary Lie algebra. In this paper, the stretching vibrational spectra of Arsine and ammonia molecules are calculated up to v = 4 using U (2) algebra. The model Hamiltonian so constructed seems to describe the As-H and N-H stretching modes accurately with only four numbers of parameters.
chinese j of physics. 07/2012; 5020.
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ABSTRACT: This article may be used for research, teaching, and private study purposes. Any substantial or systematic reproduction, redistribution, reselling, loan, sub-licensing, systematic supply, or distribution in any form to anyone is expressly forbidden. The publisher does not give any warranty express or implied or make any representation that the contents will be complete or accurate or up to date. The accuracy of any instructions, formulae, and drug doses should be independently verified with primary sources. The publisher shall not be liable for any loss, actions, claims, proceedings, demand, or costs or damages whatsoever or howsoever caused arising directly or indirectly in connection with or arising out of the use of this material.
Spectroscopy Letters: An International Journal for Rapid Communication. 04/2012;
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ABSTRACT: One of the most interesting areas of current research in molecular physics is the study of the vibrationally excitated states
of medium and large molecules. In view of the considerable amount of experimental activity in this area, one needs theoretical
models within which to interpret experimental data. Using Lie algebraic method, the vibrational energy levels of nickel metalloporphyrins
like Ni(OEP), Ni porphyrin and Ni(TPP) are calculated for 16 vibrational modes. The algebraic Hamiltonian
$
H = E_0 + _{i = 1}^n A_i C_i + _{i < j}^n A_{ij} C_{ij} + _{i < j}^n \lambda _{ij} M_{ij} ,
$
H = E_0 + _{i = 1}^n A_i C_i + _{i < j}^n A_{ij} C_{ij} + _{i < j}^n \lambda _{ij} M_{ij} ,
, where A
i
, A
ij
and λ
ij
are the algebraic parameters which vary from molecule to molecule and C
i
, C
ij
and M
ij
are algebraic operators. The vibrational energy levels are calculated using algebraic model Hamiltonian and the results are
compared with the experimental values. The results obtained by this model are very accurate.
Pramana 04/2012; 72(3):517-525. · 0.57 Impact Factor
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ABSTRACT: Using Lie algebraic techniques and simpler expressions of the matrix elements of Majorana and Casimir operators given by us,
we obtain an effective Hamiltonian operator which conveniently describes stretching vibrations of biomolecules. For a copper
tetramesityl porphyrin molecule, the higher excited vibrational levels are calculated by applying the U(2) algebraic approach.
Pramana 04/2012; 74(1):57-66. · 0.57 Impact Factor
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Vibrational Spectroscopy. 01/2011;
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EJTP. 01/2011;
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Vibrational spectroscopy. 01/2011;
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ABSTRACT: The vibrational energy levels of spheroidal carbon cluster C 60 , C 70 , C 80 and C 84 are calculated considering the local Hamiltonian of Morse potential using U(2) algebra. Here, each bond of the molecule is replaced by a corresponding Lie algebra and finally the Hamiltonian is constructed considering the interacting Casimir and Majorana operators. The fundamental stretching modes of vibration of fullerenes C 60 , C 70 , C 80 and C 84 are then calculated using this Hamiltonian to fit the results of semi empirical PM3 molecular modelling technique for C 60 , C 80, density functional theory (DFT) for C 70 and semi empirical QCFF/PI program for C 84 .
The African Review of Physics. 01/2011; 6:11-95.
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ABSTRACT: The Hamiltonian describing vibrational spectra of polyatomic molecules has been derived by using the dynamical U(2) Lie algebra. The calculations are performed within the framework of the vibron model in which a set of algebraic parameters are calculated by considering the C-C bond interactions. The fundamental stretching modes of vibration of these molecules are then calculated using these algebraic parameters to fit the experimental results.
The African Review of Physics. 01/2011;
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ABSTRACT: The Hamiltonian describing the stretching vibrational spectra of polyatomic molecules is calculated within the framework of vibron model by using the dynamical U(2) Lie algebra. Here every C-C bond of the molecule is replaced by a corresponding Lie algebra and finally the Hamiltonian is constructed considering the interacting Casimir and Majorana operators. The fundamental stretching vibrational energy levels of the carbon C 50 and C 84 clusters are then calculated using this Hamiltonian to fit the experimental results.
Armenian Journal of Physics. 01/2011; 4:49-55.
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ABSTRACT: In this paper, we introduce one dimensional vibron model to analyze the fundamental, overtone and combination modes of CF 4 molecule and both stretching , bending vibrational mode of bent H 2 O molecule up to first overtone with few algebraic parameters. Using the model Hamiltonian, we reported here better results for the vibrational spectra of H 2 O. Our analysis suggests some reassignments of levels and predicts location of states in case of CF 4 molecule which was not yet observed.
Indian J. Phys. 01/2010; 84:659-664.
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Indian j of physics. 01/2010;
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Indian j physics. 01/2010;
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Journal of Biophysical Chemistry. 01/2010;
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pramana j of physics. 01/2009;
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Chin. physics letter. 01/2009;
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Chin Physics lett. 01/2009;
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J Mol Spectroscopy. 01/2009;
