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Biomedical subjects

Michael Baer

Publications and source records attributed to Michael Baer.

4 recordsLinked to original sources
PubMed2007

Do intense electromagnetic fields annihilate/create conical intersections?

In this article the authors relate the possibility that an intense electric field affects topological features of a molecular system. For this purpose they studied a model based on the Mathieu equation. They found that such a field may affect the spatial distribution of the nonadiabatic coupling terms but not the position of the intersections. In other words an intense electric field does not create or annihilate conical intersections. It is shown that this conclusion is valid as long as the field is an analytic function of the coordinates in the region of interest. These findings can be extended to magnetic fields (or electromagnetic fields) as long as they are analytic functions in the region of interest.

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PubMed2006

Space-time contours to treat the interaction between an intense electric field and a molecular system.

A few years ago, we developed an approach to treat molecular systems exposed to an external, intense, time-dependent field (J. Phys. Chem. A 2003, 107, 4724; J. Chem. Phys. 2003, 119, 6998). Within this study, we encountered two novel concepts: the dressed (namely, field affected) time-dependent nonadiabatic coupling term and the space-time contours. In the present article, we analyze the newly introduced nonadiabatic coupling term and discuss its importance for dynamical studies. We also refer to the just mentioned space-time contour and present the more efficient contour for realistic situations. The scope of the above-mentioned articles is extended with the aim of defining quasi-adiabatic states for such situations. Strictly speaking, molecular systems exposed to intense, fast oscillating fields are not expected to form adiabatic states. Still we consider such a situation and end up with three possibilities for quasi-adiabatical time-dependent states eventually to be used within the Born-Oppenheimer approximation.

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PubMed2005

Assigning signs to the electronic nonadiabatic coupling terms: the H2,O system as a case study.

This paper is devoted to a specific difficulty related to the electronic nonadiabatic coupling terms (NACT), namely, how to determine correctly their signs. It is well known that correct NACTs, including their signs, are crucial for any numerical treatment of the nuclear Schrodinger equation [see, i.e., A. Kuppermaan and R. Abrol, Adv. Chem. Phys. 124, 283 (2003)]. In most cases the derivation of the correct sign of the nonadiabatic coupling matrix (NACM) is done employing various continuity procedures. However, there are cases where these procedures do not suffice and for these cases we suggest to apply an additional procedure based on a mathematical lemma which asserts that the exponentiated line integral which yields the D matrix is invariant with respect to the initial point of the integration [M. Baer, J. Phys. Chem. A 104, 3181 (2000)]. In the numerical study we apply this lemma to determine the signs of the 3x3 NACM elements for the three excited states of the {H(2),O} system (some of these NACTs are presented here for the first time). It turns out that the ab initio treatment yields results from which one can form eight different 3x3 NACMs. However the application of this lemma (which does not require any significant additional numerical effort) reduces this number to two. The final selection is done by an enhanced numerical study which requires more accurate calculations.

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