Name
Abstract | ||
|---|---|---|
In the present article, we use the density matrix evolution method to study the effect of a model solvent on the vibrational spectrum of a diatomic solute particle. The effect of the solvent is considered as a perturbation on the Hamiltonian of the quantum subsystem consisting of a harmonic oscillator. The bath particles are treated classically. The perturbation potential representing the interaction between the solute and the solvent is represented in a bi-exponential form. This provides an effective way to evaluate the required matrix elements needed to compute the evolution of the density matrix. The model calculations indicate that the repulsive parts of the potential dominate causing blue shifts in the vibrational frequencies. |
Year | DOI | Venue |
|---|---|---|
2009 | 10.1007/978-3-642-01973-9_22 | ICCS (2) |
Keywords | Field | DocType |
vibrational spectrum,diatomic solute particle,density matrix,bi-exponential form,vibrational frequency,heat bath,quantum oscillator,bath particle,perturbation potential,model calculation,density matrix evolution method,required matrix element,quantum harmonic oscillator,oscillations,molecular dynamics,runge kutta method,molecular dynamic,spectrum,harmonic oscillator | Quantum,Molecular physics,Mathematical optimization,Diatomic molecule,Hamiltonian (quantum mechanics),Computer science,Quantum mechanics,Matrix (mathematics),Molecular dynamics,Quantum harmonic oscillator,Density matrix,Harmonic oscillator | Conference |
Volume | ISSN | Citations |
5545 | 0302-9743 | 0 |
PageRank | References | Authors |
0.34 | 1 | 3 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Pramodh Vallurpalli | 1 | 0 | 0.34 |
| Praveen K. Pandey | 2 | 0 | 0.34 |
| Bhalachandra L. Tembe | 3 | 1 | 1.04 |