Keyword search (3,619 papers available)


Further insight into the relaxation dynamics of photoexcited I-(H2O)n clusters

Author(s): Qadir K Timerghazin

First-principles molecular dynamics simulations of the excited-state dynamics of I-(H2O)3 have been performed to gain some insight into the general features of the relaxation process of photoexcited I-(H2O)n clusters. The relaxation of excited I-(H2O)3 is c...

Article GUID: 12914436
Accurate ab initio potential for the Na+...I* complex

Author(s): Qadir K Timerghazin

High-level ab initio calculations employing the multireference configuration interaction and coupled clusters methods with a correlation-consistent sequence of basis sets have been used to obtain accurate potential energy curves for the complex of the sodiu...

Article GUID: 16438589
Resonance description of S-nitrosothiols: insights into reactivity

Author(s): Qadir K Timerghazin

A resonance representation of the electronic structure of S-nitrosothiols as a combination of the conventional R-S-N=O structure, a zwitterionic structure R-S+=N-O-, and a RS-/NO+ ion pair is proposed. The resonance forms are employed to predict and rationa...

Article GUID: 17616141
Non-nuclear attractor of electron density as a manifestation of the solvated electron

Author(s): Qadir K Timerghazin

Two or more polar molecules can trap an excess electron either in a dipole-bound fashion where it is located outside of the cluster (dipole-bound electron) or inside the cluster (solvated electron). The topology of the electron density in dipole-bound and s...

Article GUID: 17705589
Electronic structure of the acetonitrile and acetonitrile dimer anions: a topological investigation

Author(s): Qadir K Timerghazin

Acetonitrile molecules are known for their intriguing ability to accommodate an excess electron in either a diffuse dipole-bound orbital, away from the valence electrons, or in its valence orbitals, depending on the environment. In this work, we report a co...

Article GUID: 18154288
Structure and stability of HSNO, the simplest S-nitrosothiol

Author(s): Qadir K Timerghazin

High-level ab initio calculations employing the CCSD and CCSD(T) coupled cluster methods with a series of systematically convergent correlation-consistent basis sets have been performed to obtain accurate molecular geometry and energetic properties of the s...

Article GUID: 18327309
Title:Non-nuclear attractor of electron density as a manifestation of the solvated electron
Authors:Qadir K Timerghazin
Link:https://pubmed.ncbi.nlm.nih.gov/17705589/
DOI:10.1063/1.2747250
Category:
PMID:17705589
Dept Affiliation: CERMM
1 Centre for Research in Molecular Modeling, Concordia University, Montréal, Québec H4B 1R6, Canada.

Description:

Two or more polar molecules can trap an excess electron either in a dipole-bound fashion where it is located outside of the cluster (dipole-bound electron) or inside the cluster (solvated electron). The topology of the electron density in dipole-bound and solvated-electron clusters has been examined for the paradigm (HF)3- cluster. As spatial confinement of the excess electron increases, a non-nuclear maximum (or attractor) of the electron density eventually forms, which suggests that the...