A Semiclassical Simulation for Tunneling Dynamics of Malonaldehyde and Hydrogenoxalate Anion

Enric Bosch; Miquel Moreno; José M. Lluch

doi:10.1016/0301-0104(92)80063-2

A Semiclassical Simulation for Tunneling Dynamics of Malonaldehyde and Hydrogenoxalate Anion

Enric Bosch, Miquel Moreno, José M. Lluch

Producció científica: Contribució a revista › Article › Recerca › Avaluat per experts

27 Cites (Scopus)

Resum

A semiclassical tunneling methodology has been adopted in order to comparatively analyze the tunneling splitting of malonaldehyde and hydrogenoxalate anion. This method proves to be very suitable to be applied to these systems. Analysis of the results allows a deeper understanding of the chemical difference of both systems. A clear dependence of the splitting on the ring size within which the intramolecular proton transfer takes place is found in agreement with our previous results. © 1992.

Idioma original	Anglès
Pàgines (de-a)	99-107
Revista	Chemical Physics
Volum	159
Número	1
DOIs	https://doi.org/10.1016/0301-0104(92)80063-2
Estat de la publicació	Publicada - 1 de gen. 1992

Accés al document

10.1016/0301-0104(92)80063-2

Altres arxius i enllaços

https://www.scopus.com/pages/publications/0007434027

Com citar-ho

@article{ff9dd67ce1e74ebea801b28e07ae76cf,

title = "A Semiclassical Simulation for Tunneling Dynamics of Malonaldehyde and Hydrogenoxalate Anion",

abstract = "A semiclassical tunneling methodology has been adopted in order to comparatively analyze the tunneling splitting of malonaldehyde and hydrogenoxalate anion. This method proves to be very suitable to be applied to these systems. Analysis of the results allows a deeper understanding of the chemical difference of both systems. A clear dependence of the splitting on the ring size within which the intramolecular proton transfer takes place is found in agreement with our previous results. {\textcopyright} 1992.",

author = "Enric Bosch and Miquel Moreno and Lluch, \{Jos{\'e} M.\}",

year = "1992",

month = jan,

day = "1",

doi = "10.1016/0301-0104(92)80063-2",

language = "English",

volume = "159",

pages = "99--107",

journal = "Chemical Physics",

issn = "0301-0104",

publisher = "Elsevier",

number = "1",

}

TY - JOUR

T1 - A Semiclassical Simulation for Tunneling Dynamics of Malonaldehyde and Hydrogenoxalate Anion

AU - Bosch, Enric

AU - Moreno, Miquel

AU - Lluch, José M.

PY - 1992/1/1

Y1 - 1992/1/1

N2 - A semiclassical tunneling methodology has been adopted in order to comparatively analyze the tunneling splitting of malonaldehyde and hydrogenoxalate anion. This method proves to be very suitable to be applied to these systems. Analysis of the results allows a deeper understanding of the chemical difference of both systems. A clear dependence of the splitting on the ring size within which the intramolecular proton transfer takes place is found in agreement with our previous results. © 1992.

AB - A semiclassical tunneling methodology has been adopted in order to comparatively analyze the tunneling splitting of malonaldehyde and hydrogenoxalate anion. This method proves to be very suitable to be applied to these systems. Analysis of the results allows a deeper understanding of the chemical difference of both systems. A clear dependence of the splitting on the ring size within which the intramolecular proton transfer takes place is found in agreement with our previous results. © 1992.

UR - https://www.scopus.com/pages/publications/0007434027

U2 - 10.1016/0301-0104(92)80063-2

DO - 10.1016/0301-0104(92)80063-2

M3 - Article

SN - 0301-0104

VL - 159

SP - 99

EP - 107

JO - Chemical Physics

JF - Chemical Physics

IS - 1

ER -

A Semiclassical Simulation for Tunneling Dynamics of Malonaldehyde and Hydrogenoxalate Anion

Resum

Accés al document

Altres arxius i enllaços

Fingerprint

Com citar-ho