Àngels González-Lafont

Prof. Àngels González-Lafont

orcid

Research Focus & Metrics

Academic Career Length

41Years (1986-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

View All Publications
1 August 1993 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
YLYi Ping Liu
Yi Ping Liu
DLDa Hong Lu
Da Hong Lu
ÀGÀngels González-Lafont
Àngels González-Lafont
Donald TruhlarDonald Truhlar
Donald Truhlar
BGBruce C. Garrett
Bruce C. Garrett

1 June 1991 in The Journal of Physical Chemistry
Verified
Journal Article
Closed access
ÀGÀngels González-Lafont
Àngels González-Lafont
TTThanh N. Truong
Thanh N. Truong
Donald TruhlarDonald Truhlar
Donald Truhlar

15 December 1991 in The Journal of Chemical Physics
Verified
Journal Article
Closed access
PDF file
ÀGÀngels González-Lafont
Àngels González-Lafont
TTThanh N. Truong
Thanh N. Truong
Donald TruhlarDonald Truhlar
Donald Truhlar
In many cases, variational transition states for a chemical reaction are significantly displaced from a saddle point because of zero‐point and entropic effects that depend on the reaction coordinate. Such displacements are often controlled by the competition between the potential energy along the minimum‐energy reaction path and the energy requirements of one or more vibrational modes whose frequencies show a large variation along the reaction path. In calculating reaction rates from potential‐energy functions we need to take account of these factors and—especially at lower temperatures—to include tunneling contributions, which also depend on the variation of vibrational frequencies along a reaction path. To include these effects requires more information about the activated complex region of the potential‐energy surface than is required for conventional transition‐state theory. In the present article we show how the vibrational and entropic effects of variational transition‐state theory and the effective potentials and effective masses needed to calculate tunneling probabilities can be estimated with a minimum of electronic structure information, thereby allowing their computation at a higher level of theory than would otherwise be possible. As examples, we consider the reactions OH+H2, CH3+H2, and Cl+CH4 and some of their isotopic analogs. We find for Cl+CH4→HCl+CH3 that the reaction rate is greatly enhanced by tunneling under conditions of interest for atmospheric chemistry.

1 February 1997 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
MGMireia Garcia-Viloca
Mireia Garcia-Viloca
ÀGÀngels González-Lafont
Àngels González-Lafont
JLJosé María Lluch
José María Lluch

1 April 1993 in Computer Physics Communications
Verified
Journal Article
Closed access
TTThanh N. Truong
Thanh N. Truong
DLDa-Hong Lu
Da-Hong Lu
GLGillian C. Lynch
Gillian C. Lynch
YLYi-Ping Liu
Yi-Ping Liu
VMVasilios S. Melissas
Vasilios S. Melissas
Donald TruhlarDonald Truhlar
Donald Truhlar

12 April 2007 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
ITIsmael Tejero
Ismael Tejero
NGNúria González-García
Núria González-García
ÀGÀngels González-Lafont
Àngels González-Lafont
JLJosé María Lluch
José María Lluch