Erratum to the article by M V Basilevsky, M V Vener 'Theoretical investigations of proton and hydrogen atom transfer in the condensed phase',<i>Russian Chemical Reviews</i>,<b>72</b>1-33 (2003)

Basilevsky, M. V.; Vener, Mikhail V.

doi:10.1070/rc2003v072n07abeh000874

Cited by 40 publications

(62 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[4][5][6] Models of the second class implicitly take into account the two contributions in a single response. [7][8][9][10][11][12] When the nonequilibrium response following a step change in the solute has to be described, in the methods of the first class the orientational component of the polarization remains in equilibrium with the solute initial state. On the other hand, the dynamic component is assumed to equilibrate instantaneously to the final state.…”

Section: Introductionmentioning

confidence: 99%

Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory

Caricato

Mennucci

Tomasi

et al. 2006

The Journal of Chemical Physics

523

514

View full text Add to dashboard Cite

Articles you may be interested inAnalytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model J. Chem. Phys. 138, 024101 (2013) In this paper a novel approach to study the formation and relaxation of excited states in solution is presented within the integral equation formalism version of the polarizable continuum model. Such an approach uses the excited state relaxed density matrix to correct the time dependent density functional theory excitation energies and it introduces a state-specific solvent response, which can be further generalized within a time dependent formalism. This generalization is based on the use of a complex dielectric permittivity as a function of the frequency, ˆ͑ ͒. The approach is here presented in its theoretical formulation and applied to the various steps involved in the formation and relaxation of electronic excited states in solvated molecules. In particular, vertical excitations ͑and emissions͒, as well as time dependent Stokes shift and complete relaxation from vertical excited states back to ground state, can be obtained as different applications of the same theory. Numerical results on two molecular systems are reported to better illustrate the features of the model.

show abstract

Section: Introductionmentioning

confidence: 99%

Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory

Caricato

Mennucci

Tomasi

et al. 2006

The Journal of Chemical Physics

523

514

View full text Add to dashboard Cite

show abstract

“…As anticipated in the introduction and clearly explained by Basilevsky et al, 9 this coupling would lead to nonlinear effects on the solute polarization. In that case, both the solvent and the solute charges would necessarily become complex valued.…”

Section: E Time-dependent Solute-solvent Interactionmentioning

confidence: 92%

“…[6][7][8] Models of the second class implicitly take into account dynamical and inertial effects in a single response. [9][10][11][12][13] When the nonequilibrium response is described in terms of two contributions, the orientational component of the polarization remains in equilibrium with the charge density of the initial state. On the other hand, the dynamical component is assumed to equilibrate instantaneously to the final state in the presence of the inertial part of the polarization.…”

Section: Introductionmentioning

confidence: 99%

A time-dependent polarizable continuum model: Theory and application

Caricato

Ingrosso

Mennucci

et al. 2005

The Journal of Chemical Physics

View full text Add to dashboard Cite

Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: Study of the optical and magnetic properties of diazines in water J. Chem. Phys. 135, 144103 (2011) This work presents an extention of the polarizable continuum model to explicitly describe the time-dependent response of the solvent to a change in the solute charge distribution. Starting from an initial situation in which solute and solvent are in equilibrium, we are interested in modeling the time-dependent evolution of the solvent response, and consequently of the solute-solvent interaction, after a perturbation in this equilibrium situation has been switched on. The model introduces an explicit time-dependent treatment of the polarization by means of the linear-response theory. Two strategies are tested to account for this time dependence: the first one employs the Debye model for the dielectric relaxation, which assumes an exponential decay of the solvent polarization; the second one is based on a fitting of the experimental data of the solvent complex dielectric permittivity. The first approach is simpler and possibly less accurate but allows one to write an analytic expression of the equations. By contrast, the second approach is closer to the experimental evidence but it is limited to the availability of experimental data. The model is applied to the ionization process of N,N-dimethyl-aniline in both acetonitrile and water. The nonequilibrium free-energy profile is studied both as a function of the solvent relaxation coordinate and as a function of time. The solvent reorganization energy is evaluated as well.

show abstract

“…The calculated reaction probability was found to be a smooth function of energy. A collinear study on a gas-phase S N 2 reaction of double-minima type, H À + CH 3 F!CH 4 + F À , was performed by Basilevsky and Ryaboy, [90,91] who employed a reaction path Hamiltonian in conjunction with an SCF/4±31G potential. Within this method that yields essentially one-dimensional transmission and reflection probabilities, the authors obtained, depending on the parameterization of the potential, a large reflection probability and a few relatively broad scattering resonances.…”

Section: Two-dimensional Calculationsmentioning

confidence: 99%

Quantum Dynamics of Gas‐Phase S_N2 Reactions

Schmatz

2004

ChemPhysChem

View full text Add to dashboard Cite

Understanding the state-resolved dynamics of elementary chemical reactions involving polyatomic molecules, such as the well-known reaction mechanism of nucleophilic bimolecular substitution (SN2), is one of the principal goals in chemistry. In this Review, the progress in the quantum mechanical treatment of SN2 reactions in the gas phase is reviewed. The potential energy profile of this class of reactions is characterized by two relatively deep wells, which correspond to pre- and post-reaction chargedipole complexes. As a consequence, the complex-forming reaction is dominated by Feshbach resonances. Calculations in the energetic continuum constitute a major challenge because the high density of resonance states imposes considerable requirements on the convergence and the energetic resolution of the scattering data. However, the effort is rewarding because new insights into the details of multimode quantum dynamics of elementary chemical reactions can be obtained.

show abstract

Erratum to the article by M V Basilevsky, M V Vener 'Theoretical investigations of proton and hydrogen atom transfer in the condensed phase',Russian Chemical Reviews,721-33 (2003)

Cited by 40 publications

References 0 publications

Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory

Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory

A time-dependent polarizable continuum model: Theory and application

Quantum Dynamics of Gas‐Phase S_N2 Reactions

Contact Info

Product

Resources

About

Erratum to the article by M V Basilevsky, M V Vener 'Theoretical investigations of proton and hydrogen atom transfer in the condensed phase',Russian Chemical Reviews,721-33 (2003)

Cited by 40 publications

References 0 publications

Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory

Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory

A time-dependent polarizable continuum model: Theory and application

Quantum Dynamics of Gas‐Phase SN2 Reactions

Contact Info

Product

Resources

About

Quantum Dynamics of Gas‐Phase S_N2 Reactions