Thermal effects on the Cl-+ClCH2 reaction by Car-Parrinello molecular dynamics

Marco Pagliai, Simone Raugei, Gianni Cardini, Vicenzo Schettino

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Thermal effects on reactions were computed by the Car-Parrinello method, that combines classical molecular dynamics (MD) with density functional theory to give one of the most efficient tools to perform simulations using an ab initio potential. The results obtained clearly show that the formation of a hydrogen bond in the prereactive complex was still effective at 300 K for X=Cl and to a greater extent for X=CN. As such, this approach proved to be extremely powerful to study chemical reactions both in gas and, more efficiently, in condensed phases.

Original languageEnglish
Pages (from-to)2199-2204
Number of pages6
JournalJournal of Chemical Physics
Volume117
Issue number5
DOIs
Publication statusPublished - Aug 1 2002

Fingerprint

Thermal effects
Density functional theory
temperature effects
Molecular dynamics
Chemical reactions
chemical reactions
Hydrogen bonds
Railroad cars
Gases
hydrogen bonds
molecular dynamics
density functional theory
gases
simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Thermal effects on the Cl-+ClCH2 reaction by Car-Parrinello molecular dynamics. / Pagliai, Marco; Raugei, Simone; Cardini, Gianni; Schettino, Vicenzo.

In: Journal of Chemical Physics, Vol. 117, No. 5, 01.08.2002, p. 2199-2204.

Research output: Contribution to journalArticle

Pagliai, Marco ; Raugei, Simone ; Cardini, Gianni ; Schettino, Vicenzo. / Thermal effects on the Cl-+ClCH2 reaction by Car-Parrinello molecular dynamics. In: Journal of Chemical Physics. 2002 ; Vol. 117, No. 5. pp. 2199-2204.
@article{1660a55cb28f414b890dd54a4607815b,
title = "Thermal effects on the Cl-+ClCH2 reaction by Car-Parrinello molecular dynamics",
abstract = "Thermal effects on reactions were computed by the Car-Parrinello method, that combines classical molecular dynamics (MD) with density functional theory to give one of the most efficient tools to perform simulations using an ab initio potential. The results obtained clearly show that the formation of a hydrogen bond in the prereactive complex was still effective at 300 K for X=Cl and to a greater extent for X=CN. As such, this approach proved to be extremely powerful to study chemical reactions both in gas and, more efficiently, in condensed phases.",
author = "Marco Pagliai and Simone Raugei and Gianni Cardini and Vicenzo Schettino",
year = "2002",
month = "8",
day = "1",
doi = "10.1063/1.1489904",
language = "English",
volume = "117",
pages = "2199--2204",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "5",

}

TY - JOUR

T1 - Thermal effects on the Cl-+ClCH2 reaction by Car-Parrinello molecular dynamics

AU - Pagliai, Marco

AU - Raugei, Simone

AU - Cardini, Gianni

AU - Schettino, Vicenzo

PY - 2002/8/1

Y1 - 2002/8/1

N2 - Thermal effects on reactions were computed by the Car-Parrinello method, that combines classical molecular dynamics (MD) with density functional theory to give one of the most efficient tools to perform simulations using an ab initio potential. The results obtained clearly show that the formation of a hydrogen bond in the prereactive complex was still effective at 300 K for X=Cl and to a greater extent for X=CN. As such, this approach proved to be extremely powerful to study chemical reactions both in gas and, more efficiently, in condensed phases.

AB - Thermal effects on reactions were computed by the Car-Parrinello method, that combines classical molecular dynamics (MD) with density functional theory to give one of the most efficient tools to perform simulations using an ab initio potential. The results obtained clearly show that the formation of a hydrogen bond in the prereactive complex was still effective at 300 K for X=Cl and to a greater extent for X=CN. As such, this approach proved to be extremely powerful to study chemical reactions both in gas and, more efficiently, in condensed phases.

UR - http://www.scopus.com/inward/record.url?scp=0036678685&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0036678685&partnerID=8YFLogxK

U2 - 10.1063/1.1489904

DO - 10.1063/1.1489904

M3 - Article

VL - 117

SP - 2199

EP - 2204

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 5

ER -