Filters








427 Hits in 13.2 sec

On the analytic solution by computer algebra of some problems in the vibration-rotational spectroscopy of diatomic molecules

J.F. Ogilvie, R.H. Tipping
1987 Journal of symbolic computation  
An approach to the analytic solution by computer algebra of the treatment of the frequency and intensity data in the vibration-rotational spectra of diatomic molecules is outlined.  ...  , ' and D~," in terms of the potential-energy aj and dipole-moment Mj eoeffteients.  ...  The vibration-rotational spectrum of a diatomic molecule consists of series of lines; to each line is assigned a set of quantum numbers labelling the two energy states between which the transition occurs  ... 
doi:10.1016/s0747-7171(87)80005-6 fatcat:ygfw24rxtza3pkqldl6wnf4e3i

Page 4371 of Mathematical Reviews Vol. , Issue 88h [page]

1988 Mathematical Reviews  
H. (1-AL-P) On the analytic solution by computer algebra of some problems in the vibration-rotational spectroscopy of diatomic molecules. J. Symbolic Comput. 3 (1987), no. 3, 277-281.  ...  Summary: “An approach to the analytic solution by computer algebra of the treatment of the frequency and intensity data in the vibration-rotational spectra of diatomic molecules is outlined.  ... 

Impact of Vibration Models on Heat Capacities of HF Molecular System

Guo Yue Liu, Ying Wu, Bi Tao Liao
2014 Journal of Power and Energy Engineering  
The results show that correct vibrational description and vibrational energy level set of HF system are key factors in calculating heat capacity, HF heat capacity data determined by AM energy spectra {  ...  Based on the analysis of completeness and finiteness of HF molecular vibrational levels, HF systemic vibrational heat capacity is studied with quantum statistical and full set of vibrational energy level  ...  Acknowledgements This work is supported by the science Foundation of Department of Science and Technology of Sichuan Province (2013JY0077).  ... 
doi:10.4236/jpee.2014.29001 fatcat:jrv6uej7ynbblfb4cajq3hkbsq

Approximate analytical solutions of the stationary radial Schrödinger equation with new anharmonic potentials

Damian Mikulski, Krzysztof Eder, Jerzy Konarski
2014 Journal of Mathematical Chemistry  
For a high accuracy description of bond-stretching vibrations of diatomic molecules new analytic five and six-parameter potential energy functions have been proposed.  ...  The potentials presented can be very useful for theoretical spectroscopic studies to reproduce the vibrational spectra of diatomic molecules.  ...  Introduction One of the most important problems of quantum mechanics and quantum chemistry is to solve the Schrödinger equation with the potentials, which properly describe the vibrational and vibrational-rotational  ... 
doi:10.1007/s10910-014-0316-2 fatcat:a5qq7kt5prej3eloscivgmqjyi

Accurate ro-vibrational spectroscopy of diatomic molecules in a Morse oscillator potential [article]

Amlan K. Roy
2013 arXiv   pre-print
This work presents the bound-state spectra of Morse oscillator, which remains one of the oldest important model potentials for molecules.  ...  Accurate ro-vibrational energies are obtained by means of a generalized pseudospectral method that offers an optimal, non-uniform discretization of the radial grid.  ...  RESULTS AND DISCUSSIONThe computed ro-vibrational energy levels of diatomic molecules are now examined.  ... 
arXiv:1307.4978v1 fatcat:k275vu42ijekldauua2tq3tzoy

Accurate ro-vibrational spectroscopy of diatomic molecules in a Morse oscillator potential

Amlan K. Roy
2013 Results in Physics  
This work presents the bound-state spectra of Morse oscillator, which remains one of the oldest important model potentials for molecules.  ...  Accurate ro-vibrational energies are obtained by means of a generalized pseudospectral method that offers an optimal, non-uniform discretization of the radial grid.  ...  Acknowledgments It is a pleasure to thank the IISER-Kolkata colleagues for many fruitful discussions. I also thank the referee for his kind comments and suggestions.  ... 
doi:10.1016/j.rinp.2013.06.001 fatcat:ztbgwb7k2jb5pgawptx3aestt4

Effective Schrödinger equation with general ordering ambiguity position-dependent mass Morse potential

Sameer M. Ikhdair
2012 Molecular Physics  
Acknowledgements The partial support provided by the Scientific and Technological Research Council of Turkey (TÜ BITAK) is highly appreciated. The author also acknowledges Professor S.H.  ...  The introduction was based on the second quantization of the Schro¨dinger equation with a three-dimensional Morse potential and described rotation-vibration spectra of diatomic molecules [36] .  ...  In Section 3, we compute the rotation-vibration bound-state energies for H 2 , LiH, HCl and CO molecules for different vibration n and rotation l quantum numbers considering the constant and varying mass  ... 
doi:10.1080/00268976.2012.656148 fatcat:gbgnwp544rep7omliwmduy3spu

Vibrational IR Spectra of Solid Carbon Monoxide

M.D. Choudhury, R. Sen, B.I. Sharma
2017 Ukrainian Journal of Physics  
The vibrational energy levels of solid carbon monoxide are calculated, by considering a local Hamiltonian with the Morse potential with the use of the (2) algebra.  ...  Each bond of the molecule is changed by a corresponding Lie algebra, and, finally, the local Hamiltonian is constructed with the help of interacting Casimir and Majorana operators.  ...  By using this algebraic model, one can avoid the complicated integrations in the solution of coupled differential Schrödinger equations.  ... 
doi:10.15407/ujpe62.02.0146 fatcat:pvs5qtbshrbirkphlazt5towae

Resolution of a convergence problem in direct-potential-fit data analyses: Applications to GaH(X1Σ+) and ArH+(X1Σ+)

Michael Rey, Vladimir G. Tyuterev, John A. Coxon, Robert J. Le Roy
2006 Journal of Molecular Spectroscopy  
An internal convergence problem encountered when utilizing wavefunction propagator methods for direct-potential-fit diatomic data analyses using the Herman-Asgharian Hamiltonian [R.M. Herman, A.  ...  Improved Hamiltonian parameters for the ground states of GaH and ArH + are reported.  ...  Acknowledgments The Canadian contribution to this collaboration was supported by the Natural Sciences and Engineering Research Council of Canada.  ... 
doi:10.1016/j.jms.2006.05.006 fatcat:pwolkhszxjah3nzss7xulxpeke

Propensity rules for vibration-rotation-induced electron detachment of diatomic anions: application to amidogen(1-) ion .fwdarw. imidogen + electron

Grzegorz Chalasinski, Rick A. Kendall, Hugh Taylor, Jack Simons
1988 The Journal of Physical Chemistry  
In particular, we show how characteristics of the final electronic state may be predicted depending on the symmetry of the'initial state and the symmetry of the vibrational or rotational motion that causes  ...  The vibration-rotation-induced electron detachment (VRIED) of diatomic anions has recently become accessible to detailed experimental analysis.  ...  An Automatic Grid Generation Scheme for Pseudospectral Self-Consistent Field Calculations on Polyatomic Molecules  ... 
doi:10.1021/j100322a016 fatcat:tg4zxcd5qvec3pcagoe6wb3mgm

A Study of Vibrational Spectra of Fullerene C70and C80: An Algebraic Approach

R. Sen, A. Kalyan, R. Subhra Paul, N.K. Sarkar, R. Bhattacharjee
2011 Acta Physica Polonica. A  
Using the Lie algebraic method, the stretching vibrational energies of fullerenes C 70 and C 80 are calculated in the one-dimensional U(2) framework.  ...  By constructing the model Hamiltonian with the help of Casimir and Majorana invariant operators in this frame work, we calculated the local mode vibrational energy levels of the fullerenes C 70 and C 80  ...  Acknowledgments The author Rupam Sen is very much thankful to the anonymous referee of this paper for valuable suggestions and comments, which greatly helped to improve the quality of this paper.  ... 
doi:10.12693/aphyspola.120.407 fatcat:guaf67netnefpasbyl7q3peg5u

Configuration localized Morse wave functions: Application to vibrational transitions in anharmonic diatomic molecules

M. Carvajal, J. M. Arias, J. Gómez-Camacho
1999 Physical Review A. Atomic, Molecular, and Optical Physics  
Applications of CLM wave functions to the calculation of vibrational transitions in HF and DF diatomic molecules are presented.  ...  diatomic molecules.  ...  ACKNOWLEDGMENTS This work was supported in part by the Spanish DGICYT under Project No. PB95-0533 and by the ISC program of the European Commission under Project No. CI1*-CT94-0072.  ... 
doi:10.1103/physreva.59.1852 fatcat:yi3wa4jsw5c7xjiqhzdaos3akm

Rotation and vibration of diatomic molecule in the spatially-dependent mass Schrödinger equation with generalized q-deformed Morse potential

Sameer M. Ikhdair
2009 Chemical Physics  
The analytic solutions of the spatially-dependent mass Schrodinger equation of diatomic molecules with the centrifugal term l(l+1)/r2 for the generalized q-deformed Morse potential are obtained approximately  ...  The energy states for H2, LiH, HCl and CO diatomic molecules are calculated and compared favourably well with those obtained by using other approximation methods for arbitrary vibrational n and rotational  ...  He is also grateful for the partial support provided by the Scientific and Technological Research Council of Turkey (TÜBİTAK).  ... 
doi:10.1016/j.chemphys.2009.04.023 fatcat:n2ckggk44jcxndwablp7purxni

1/Nexpansion in the vibron model: Diatomic molecules

S. Kuyucak, M. K. Roberts
1998 Physical Review A. Atomic, Molecular, and Optical Physics  
The results are used in a systematic study of diatomic molecules in the vibron model with a view to finding appropriate Hamiltonians for a realistic description of rotation-vibration spectra.  ...  Using angular-momentum-projected mean-field theory, we develop 1/N expansion solutions for the vibron model of diatomic molecules.  ...  The vibron model ͓2,3͔ provides a similar algebraic framework for treating problems in molecular spectroscopy.  ... 
doi:10.1103/physreva.57.3381 fatcat:piek2nvgwjekxpxdbjpalfkkue

Optimal design of external fields for controlling molecular motion: application to rotation

R.S. Judson, K.K. Lehmann, H. Rabitz, W.S. Warren
1990 Journal of Molecular Structure  
A general discussion of quantum controllability leads to the specific focus of this work, namely the use of tailored radiation to excite rotational states, either specific IJM) states or superposition  ...  Highly ordered states, which are useful in a variety of spectroscopic applications, can be prepared by realistic tailored microwave fields.  ...  One specific success of this approach has been the design of pulses which quantitatively trans-fer vibrational energy from one end of a linear chain molecule to the other . [12, 16] .  ... 
doi:10.1016/0022-2860(90)80485-3 fatcat:mj33i27xmfb4lie3bmwe2oo27e
« Previous Showing results 1 — 15 out of 427 results