We investigate the dynamics of a rotating Morse wave packet, appropriate for a ro-vibrating diatomic molecule. The coupling between vibrational and rotational degrees of freedom is explicated in real position space as well as in phase space Wigner distribution of a SU(2) coherent state at various dynamically evolved times. We choose the well studied $I_{2}$ molecule with the parameter values in good agrement with experiments. A quantitative measure of the angles of rotations for different angular momenta is also given.
In this paper we present a closed-form expression of the vibrational partition function for the one-dimensional q-deformed Morse potential energy model. Through this function the related thermodynamic functions are derived and studied in terms of the parameters of the model. Specially, we plotted the q-deformed vibrational partition function, and vibrational specific heat for some diatomic molecule systems such as H2, HCl, LiH and CO. The idea of a critical temperature T_{C} is introduced in relation to the specific heat.
In this study, we obtain the approximate analytical solutions of the radial Schrodinger equation for the New Generalized Morse-Like Potential in arbitrary dimensions by using the Nikiforov Uvarov Method. Energy eigenvalues and corresponding eigenfunction are obtain analytically. The rotational-vibrational energy eigenvalues for some diatomic molecules are computed with the aid of some spectroscopic parameters. The energy equation for some potentials such as Attarctive Radial and Deng-Fan potentials have also been obtained by varying some potential parameters. Our results excellently agree with…
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 by means of a parametric generalization of the Nikiforov-Uvarov (NU) method combined with the Pekeris approximation scheme. The energy eigenvalues and the corresponding normalized radial wave functions are calculated in closed form with a physically motivated choice of a reciprocal Morse-like mass function, m(r)=m0/(1-deltae^{-a(r-r_{e})})2, 0<delta<1, where a and r_{e} are the range of th…
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. Both s-wave ($\ell=0$) and rotational ($\ell \neq 0$) states for low and high quantum numbers are calculated for four representative diatomic molecules, namely H$_2$, LiH, HCl and CO. First nine states belonging to a maximum of $n, \ell =2$ are computed with good accuracy, along with nine other h…
A phase controlled wave packet, recently used in experiment of wave packet interferometry of adiatomic molecule, is investigated to obtain mesoscopic superposition structures, useful in quantum metrology. This analysis provides a new way of obtaining sub-Planck scale structures at smaller time scale of revival dynamics. We study a number of situations for delineating the smallest interference structures and their control by tailoring the relative phase between two subsidiary wave packets. We also find the most appropriate state, so far, for high precision parameter estimation in a system of di…
In this study, we apply the parametric Nikiforov-Uvarov method to obtain the bound state solution of Schrodinger wave equation in the presence of Kratzer plus generalized Morse potential (KPGM). The energy eigen equation and the corresponding normalised wave function were obtained in closed form. The resulting energy eigen equation were use to study partition function and other thermodynamic properties such as vibrational mean energy, vibrational specific heat capacity, vibrational mean free energy and vibrational entropy for the proposed potential as applied to lithium hydride diatomic molecu…
Exact solutions for vibrational levels of diatomic molecules via the Morse potential are obtained by means of the asymptotic iteration method. It is shown that, the numerical results for the energy eigenvalues of $^{7}Li_{2}$ are all in excellent agreement with the ones obtained before. Without any loss of generality, other states and molecules could be treated in a similar way.
We consider systems governed by the Gross Pitaevskii equation (GPE) with the Morse potential $V(x)=D(e^{-2ax}-2e^{-ax})$ as the trapping potential. For positive values of the coupling constant $g$ of the cubic term in GPE, we find that the critical value $g_c$ beyond which there are no bound states scales as $D^{3/4}$ (for large $D$). Studying the quantum evolution of wave packets, we observe that for $g<g_c$, the initial wave packet needs a critical momentum for the packet to escape from the potential. For $g>g_c$, on the otherhand, all initial wave packets escape from the potential and the d…
We present modified $\ell$-states of diatomic molecules by solving the radial and angle-dependent parts of the Schrödinger equation for central potentials, such as Morse and Kratzer, plus an exactly solvable angle-dependent potential $V_θ(θ)/r^2$ within the framework of the Nikiforov-Uvarov (NU) method. We emphasize that the contribution which comes from the solution of the Schrödinger equation for the angle-dependent potential modifies the usual angular momentum quantum number $\ell$. We calculate explicitly bound state energies of a number of neutral diatomic molecules composed of a first-ro…
We propose a theoretical scheme for coupling a nanomechanical resonator to a single diatomic molecule via microwave cavity mode of a driven LC resonator. We describe the diatomic molecule by a Morse potential and find the corresponding equations of motion of the hybrid system by using Fokker-Planck formalism. Analytical expressions for the effective frequency and the effective damping of the nanomechanical resonator are obtained. We analyze the ground state cooling of the nanomechanical resonator in presence of the diatomic molecule. The results confirm that presence of the molecule improves t…
We compute the quantum work distribution for a driven Morse oscillator. To this end, we solve the time-dependent dynamics for a scale-invariant process, from which the exact expressions for the transition probabilities are found. Special emphasis is put on the contributions to the work distribution from discrete (bound) and continuous (scattering) parts of the spectrum. The analysis is concluded by comparing the work distribution for the exact Morse potential and the one resulting from a harmonic approximation.
The vibrational motion equations of both homo and hetero-nuclei diatomic molecules are here derived for the first time. A diatomic molecule is first considered as a one dimensional quantum mechanics oscillator. The second and third-order Hamiltonian operators are then formed by substituting the number operator for the quantum number in the corresponding vibrational energy eigenvalues. The expectation values of relative position and linear momentum operators of two oscillating atoms are calculated by solving Heisenbergs equations of motion. Subsequently, the expectation values of potential and …
We obtain the bound-state solutions of the radial Schrödinger equation (SE) with the shifted Deng-Fan (sDF) oscillator potential in the frame of the Nikiforov-Uvarov (NU) method and employing Pekeris-type approximation to deal with the centrifugal term. The analytical expressions for the energy eigenvalues and the corresponding wave functions are obtained in closed form for arbitrary -state. The ro-vibrational energy levels for a few diatomic molecules are also calculated. They are found to be in good agreement with those ones previously obtained by the Morse potential.
We show that a direct connection can be drawn, based on fundamental quantum principles, between the Morse potential, extensively used as an empirical description for the atomic interaction in diatomic molecules, and the harmonic potential. This is conceptually achieved here through a non-additive translation operator, whose action leads to a perfect equivalence between the quantum harmonic oscillator in deformed space and the quantum Morse oscillator in regular space. In this way, our theoretical approach provides a distinctive first principle rationale for anharmonicity, therefore revealing a…
Quantum sensitivity is an important issue in the field of quantum metrology where sub-Planck scale structures play crucial role in the Heisenberg limited measurement. We investigate the mesoscopic superposition structures, particularly for well-known cat-like and compass-like states, in the rotating Morse system where sub-Planck scale structures originate in the dynamics of a suitably constructed SU(2) coherent state. A detail study of the sensitivity analysis reveals that rotational coupling in the vibrational wave packet can be used as a probe to enhance the sensitivity limit in a diatomic m…
In this paper we discuss the Morse potential on a quantum computer. The Morse potential is useful to describe diatomic molecules and has a finite number of bound states which can be measured through spectroscopy. It is also a example of an exactly soluble potential using supersymmetric quantum mechanics. Using the the supersymmetric quantum mechanics formalism one can derive a heirachy of Hamiltonians such that the ground state of the next rung on the heirarchy yeids the first excited state of the hamiltonian below it. Using this method one can determine all the states of the Morse potential b…
We solve the parametric generalized effective Schrödinger equation with a specific choice of posi-tion-dependent mass function and Morse oscillator potential by means of the Nikiforov-Uvarov (NU) method combined with the Pekeris approximation scheme. All bound-state energies are found explicitly and all corresponding radial wave functions are built analytically. We choose the Weyl or Li and Kuhn ordering for the ambiguity parameters in our numerical work to calculate the energy spectrum for a few and diatomic molecules with arbitrary vibration and rotation quantum numbers and different positio…
The shifted Tietz-Wei (sTW) oscillator is as good as traditional Morse potential in simulating the atomic interaction in diatomic molecules. By using the Pekeris-type approximation to deal with the centrifugal term, we obtain the bound-state solutions of the radial Schrödinger equation with this typical molecular model via the exact quantization rule (EQR). The energy spectrum for a set of diatomic molecules ($NO \left(a^4Π_i\right)$, $NO \left(B^2Π_r\right)$, $NO \left(L'^2ϕ\right)$, $NO \left(b^4Σ^{-}\right)$, $ICl\left(X^1Σ_g^{+}\right)$, $ICl\left(A^3Π_1\right)$ and $ICl\left(A'^3Π_2\right…
The Jaynes-Cummings model, with and without the rotating wave approximation, is expressed in the conjugate variable representation and solved numerically by wave packet propagation. Both cases are then cast into systems of two coupled harmonic oscillators, reminiscent of coupled bound electronic potential curves of diatomic molecules. Using the knowledge of such models, this approach of the problem gives new insight of the dynamics. The effect of the rotating wave approximation is discussed. The collapse-revival phenomenon is especially analyzed in a non-standard manner. Extensions of the meth…
For non-zero $\ell$ values, we present an analytical solution of the radial Schrödinger equation for the rotating Morse potential using the Pekeris approximation within the framework of the Asymptotic Iteration Method. The bound state energy eigenvalues and corresponding wave functions are obtained for a number of diatomic molecules and the results are compared with the findings of the super-symmetry, the hypervirial perturbation, the Nikiforov-Uvarov, the variational, the shifted 1/N and the modified shifted 1/N expansion methods.
We demonstrate the possibility of realizing sub-Planck-scale structures in the mesoscopic superposition of molecular wave packets involving vibrational levels. The time evolution of the wave packet, taken here as the SU(2) coherent state of the Morse potential describing hydrogen iodide molecules, produces macroscopicquantum- superposition-like states, responsible for the above phenomenon. We investigate the phase-space dynamics of the coherent state through the Wigner function approach and identify the interference phenomena behind the sub-Planck-scale structures. The optimal parameter ranges…
The Deng-Fan-Eckart (DFE) potential is as good as the Morse potential in studying atomic interaction in diatomic molecules. By using the improved Pekeris-type approximation, to deal with the centrifugal term, we obtain the bound-state solutions of the radial Schrödinger equation with this adopted molecular model via the Factorization Method. With the energy equation obtained, the thermodynamic properties of some selected diatomic molecules(H2 , CO , and ScN ) were obtained using Poisson summation method.. The unnormalized wave function is also derived. The energy spectrum for a set of diatomic…
Explicit algebraic expressions for the expansion of the vibrational matrix elements in series of matrix elements on the wave functions of the ground vibrational state have been obtained for arbitrary sufficiently differentiable functions of the internuclear distance, arbitrary values v and v', and the potential curves whose ladder operators can be constructed. A diagram technique have been developed for it that consists in: 1) the numeration of the matrix elements by points of the 2D diagram with coordinates (l, k), 2) the drawing arrows between points of this diagram corresponding to the acti…
An algebraic model taking into account the influence of the molecular rotation on the wave functions of vibrational-rotational states of the diatomic molecule using the formalism of the ladder operators and an expansion in a small parameter characterizing the vibrational-rotational interaction have been proposed for the potentials whose the creation and annihilation operators can be constructed. Expressions for the expansion of the wave function of the vibrational-rotational states in a set of wave functions of the rotationless vibrational states have been obtained of the second order in the p…
We investigate theoretically the dissociative ionization of a H2+ molecule using two ultrashort laser (pump-probe) pulses. The pump pulse prepares a dissociating nuclear wave packet on an ungerade surface of H2+. Next, an UV (or XUV) probe pulse ionizes this dissociating state at large (R = 20 - 100 bohr) internuclear distance. We calculate the momenta distributions of protons and photoelectrons which show a (two-slit-like) interference structure. A general, simple interference formula is obtained which depends on the electron and protons momenta, as well as on the pump-probe delay on the puls…
In this paper a coherent superposition of angular momentum states created by absorption of polarized light by molecules is analyzed. Attention is paid to the time evolution of wave packets representing spatial orientation of internuclear axis of diatomic molecule. Two examples are considered in detail. Molecules absorbing light in a permanent magnetic field experiencing Zeeman effect and molecules absorbing light in a permanent electric field experiencing quadratic Stark effect. In a magnetic field we have a wave packet that evolves in time exactly as classical dipole oscillator in a permanent…
Theory of vibrational Stark effect for adsorbates and diatomic molecules
CAS Key Laboratory of Quantum Information, University of Science and Technology of China（中国科学院量子信息重点实验室，中国科学技术大学）；Hefei National Research Center for Physical Sciences at Microscale（合肥微尺度物质科学国家研究中心）；Department of Chemistry, University of Science and Technology of China（中国科学技术大学化学系）；Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China（中国科学技术大学量子信息与量子物理协同创新中心）；Hefei National Laboratory, University of Science and Technology of China（中国科学技术大学合肥国家实验室）
The Klein-Gordon equation is used to calculate the Zitterbewegung (ZB, trembling motion) of spin-zero particles in absence of fields and in the presence of an external magnetic field. Both Hamiltonian and wave formalisms are employed to describe ZB and their results are compared. It is demonstrated that, if one uses wave packets to represent particles, the ZB motion has a decaying behavior. It is also shown that the trembling motion is caused by an interference of two sub-packets composed of positive and negative energy states which propagate with different velocities. In the presence of a mag…
