Keyword search (3,448 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:Electronic structure of the acetonitrile and acetonitrile dimer anions: a topological investigation
Authors:Qadir K Timerghazin
Link:https://pubmed.ncbi.nlm.nih.gov/18154288/
DOI:10.1021/jp0774948
Category:
PMID:18154288
Dept Affiliation: CERMM
1 Centre for Research in Molecular Modeling and Department of Chemistry & Biochemistry, Concordia University, Montréal, Québec H4B 1R6, Canada.

Description:

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 computational investigation of the monomer and dimer acetonitrile anions, with the main goal of gaining further insight into the unusual electronic structure of these species. To this end, the topology of the electron density distribution has...