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Aniruddha Chakraborty

Publications and source records attributed to Aniruddha Chakraborty.

50 records · Page 3Linked to original sources

Barrierless Reactions in Solution: An Analytically Solvable Model

We propose an analytical method for solving the problem of barrierless reactions in solution, modeled by a particle undergoing diffusive motion under the influence of both reactant and product potentials. The coupling between these two potentials is taken to be a Dirac Delta function. The diffusive motion in this paper is described by the Smoluchowskii equation. Our solution requires only the knowledge of the Laplace transform of the Green's function for the motion in both the uncoupled potentials. Our model is more general than all the earlier models, because we are the first one to consider the potential energy surfaces of both the reactant and product explicitly.

physics.chem-ph↗

Long Range Electron Transfer Reactions: An Analytically Solvable Model

We propose an analytical method for understanding the problem of long range electron transfer reaction in solution, modeled by a particle undergoing diffusive motion under the influence of many potentials which are involved (donor - bridge - acceptor) in the process. The coupling between these potentials are assumed to be represented by Dirac Delta functions. The diffusive motion in this paper is represented by the Smoluchowski equation. Our solution requires the knowledge of the Laplace transform of the Green's function for the motion in all the uncoupled potentials.

quant-ph↗

Multi-Channel Electron Transfer Reactions: An Analytically Solvable Model

We propose an analytical method for understanding the problem of multi-channel electron transfer reaction in solution, modeled by a particle undergoing diffusive motion under the influence of one donor and several acceptor potentials. The coupling between the donor potential and acceptor potentials are assumed to be represented by Dirac Delta functions. The diffusive motion in this paper is represented by the Smoluchowski equation. Our solution requires the knowledge of the Laplace transform of the Green's function for the motion in all the uncoupled potentials.

quant-ph↗

Effective Hamiltonian for doubly excited Helium states based on four dimensional Harmonic Oscillator

Effective Hamiltonians for doubly excited Heliums states based on approximate O(4) symmetry are revised. New quantum numbers for a 4D Harmonic Oscillator are assigned to Helium states with both electrons in the n=2 shell. An effective Hamiltonian operator is constructed and optimzed by means of non-linear least-square fits to the energy levels of the Helium isoelectronic series. The results are interpreted in terms of electron correlation and a possible unified description of two-electron atom intrashell states.

physics.atom-ph↗

Barrierless Electronic Relaxation in Solution: An analytically solvable model with arbitrary coupling

In our recent publication, we have proposed an analytical method for solving the problem of electronic relaxation in solution, modeled by a particle undergoing diffusive motion under the influence of two arbitrary potentials and the coupling between the two potentials was assumed to be localized at one point. In this paper we have extended our work to deal with the case of delocalized coupling between two potentials. The average and long term rate constant for delocalized coupling is presented.

physics.chem-ph↗

Multi-channel scattering problems: Analytical approach for exact solution using Green's functions

We have proposed an analytical approach for exact solution of multi-channel scattering problems, in presence of Dirac Delta function couplings. Our solution is quite general and is valid for any set of potentials, if the Green's functions of the uncoupled potentials are known at the crossing point. Using our model, it is possible to express N-channel problem by N independent `single' channel problems and hence one can have a realistic solution of multi-channel scattering problem. In this paper we have shown that transition probability from first diabatic potential to any other potential can be easily evaluated using a very simple analytical formula - which only require value of eigenfunction of first uncoupled potential and value of Green's function of other uncoupled potential, at the crossing.

quant-ph↗

Buckled nano rod - a two state system: quantum effects on its dynamics

We consider a suspended elastic rod under longitudinal compression. The compression can be used to adjust potential energy for transverse displacements from harmonic to double well regime. The two minima in potential energy curve describe two possible buckled states. Using transition state theory (TST) we have calculated the rate of conversion from one state to other. If the strain $ε= 4 ε_c$ the simple TST rate diverges. We suggest a method to correct this divergence for quantum calculations. We also find that zero point energy contributions can be quite large so that single mode calculations can lead to large errors in the rate.

physics.chem-ph↗

Curve crossing induced dissociation : An analytically solvable model

In our earlier papers we have proposed an analytically solvable model for the two state curve crossing problem which assumes the coupling to be a Dirac delta function. It is used to calculate the effect of curve crossing on electronic absorption spectrum and Resonance Raman excitation profile for the case of harmonic potentials. In this paper we have extended our model to deal with the curve crossing induced dissociation cases. Our method is used in this paper to calculate the effect of curve crossing induced dissociation on electronic absorption spectrum and Resonance Raman excitation profile. In this paper, a model consisting of a Harmonic oscillator and a Morse oscillator, coupled by Dirac delta function, is solved.

quant-ph↗

Predissociation of Diatomic Molecules: An Analytically Solvable Model

A model consisting of a Harmonic Oscillator well and a linear potential, coupled by Dirac delta function, is solved. We find the exact analytical expressions for Green's function for this problem. This Green's functions are used to calculate the Raman excitation profile and electronic absorption spectrum.

quant-ph↗

Curve Crossing Problem with Arbitrary Coupling: Analytically Solvable Model

We give a general method for finding an exact analytical solution for the two state curve crossing problem. The solution requires the knowledge of the Green's function for the motion on the uncoupled potential. We use the method to find the solution of the problem in the case of parabolic potentials coupled by Gaussian interaction. Our method is applied to this model system to calculate the effect of curve crossing on electronic absorption spectrum and resonance Raman excitation profile.

quant-ph↗

Buckled nano rod - a two state system and its dynamics using system plus reservoir model

We consider a suspended elastic rod under longitudinal compression. The compression can be used to adjust potential energy for transverse displacements from harmonic to double well regime. As compressional strain is increased to the buckling instability, the frequency of fundamental vibrational mode drops continuously to zero (first buckling instability). As one tunes the separation between ends of a rod, the system remains stable beyond the instability and develops a double well potential for transverse motion. The two minima in potential energy curve describe two possible buckled states at a particular strain. From one buckled state it can go over to the other by thermal fluctuations or quantum tunnelling. Using a continuum approach and transition state theory (TST) one can calculate the rate of conversion from one state to other. Saddle point for the change from one state to other is the straight rod configuration. The rate, however, diverges at the second buckling instability. At this point, the straight rod configuration, which was a saddle till then, becomes hill top and two new saddles are generated. The new saddles have bent configurations and as rod goes through further instabilities, they remain stable and the rate calculated according to harmonic approximation around saddle point remains finite. In our earlier paper classical rate calculation including friction has been carried out [J. Comput. Theor. Nanosci. {\bf 4} (2007) {\it 1}], by assuming that each segment of the rod is coupled to its own collection of harmonic oscillators - our rate expression is well behaved through the second buckling instability. In this paper we have extended our method to calculate quantum rate using the same system plus reservoir model. We find that friction lowers the rate of conversion.

cond-mat.soft↗

Buckled nano rod - a two state system and its dynamics

We consider a suspended elastic rod under longitudinal compression. The compression can be used to adjust potential energy for transverse displacements from harmonic to double well regime. The two minima in potential energy curve describe two possible buckled states at a particular strain. Using transition state theory (TST) we have calculated the rate of conversion from one state to other. If the strain $ε$ is between $ε_c$ and $4 ε_c$, the saddle point is the straight rod. But for $ε_c < 4 ε_c$, the saddle is S-shaped. At $ε_c = 4 ε_c$ the simple TST rate diverges. We suggest methods to correct this divergence, both for classical and quantum calculations. We also find that zero point energy contributions can be quite large (as large as $10^9$) so that single mode calculations can lead to large errors in the rate.

cond-mat.other↗

Curve Crossing Problems: Analytically solvable model

We propose an exactly solvable model for the two state curve crossing problems. Our model assumes the coupling to be a delta function. It is used to calculate the effect of curve crossing on electronic absorption spectrum and resonance Raman excitation profile.

quant-ph↗