✦ LIBER ✦

Dynamical corrections to the binding energy of a solvated electron

✍ Scribed by C.C. Sung; K. Mo; R.H. Ritchie

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 261 KB
Volume: 136
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)87288-3

No coin nor oath required. For personal study only.

✦ Synopsis

The long-range polarization potential in the continuum model of the solvated electron is considered. We include dynamical corrections to the adiabatic potential function used by earlier workers. The eigenvalues of the first three states of a hydrated electron are computed self-consistently by a variational technique.

📜 SIMILAR VOLUMES

Analytical TDHF second derivatives of dy

Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction

✍ Olivier Quinet; Benoît Champagne; Bernard Kirtman 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 195 KB

## Abstract Analytical calculation of second derivatives of the dynamic electronic polarizability with respect to vibrational normal coordinates has been implemented at the TDHF level of approximation. Important simplifications are obtained by using the 2__n__+1 rule and interchange relations. In a

Analytical TDHF second derivatives of dy

Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction

✍ Olivier Quinet; Benoît Champagne; Bernard Kirtman 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 46 KB

Dynamical Lie algebraic approach to ener

Dynamical Lie algebraic approach to energy transfer of the scattering system A + BC

✍ Benhui Yang; Keli Han; Shiliang Ding 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 220 KB 👁 3 views

The dynamical Lie algebraic approach developed by Y. Alhassid and R. D. Levine (Phys Rev A 1978, 18, 89) combined with the intermediate picture is applied to the study of translational-vibrational energy transfer in the collinear collision between an atom and an anharmonic oscillator. By solving equ

Absolute free energies of binding of pep

Absolute free energies of binding of peptide analogs to the HIV-1 protease from molecular dynamics simulations

✍ Christian Bartels; Armin Widmer; Claus Ehrhardt 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 447 KB

## Abstract The constants of binding of five peptide analogs to the active site of the HIV‐1 aspartic‐protease are calculated based on a novel sampling scheme that is efficient and does not introduce any approximations in addition to the energy function used to describe the system. The results agre

Evaluation of the dispersion contributio

Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation

✍ F. Floris; J. Tomasi 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 English ⚖ 882 KB

We present a simple computational method for the evaluation of solute-solvent dispersion energy contributions in dilute isotropic solutions, supplementing the method with an analysis of its sensitivity with respect to several parameters (or features of the solvation model) which are left free in the

Correction to the paper “a theorem of dy

Correction to the paper “a theorem of dynamics”: PMM Vol. 28, N≗ 6, 1964

✍ A.I. Lur'e 📂 Article 📅 1965 🏛 Elsevier Science 🌐 English ⚖ 18 KB