التفاصيل البيبلوغرافية
| العنوان: |
Optimal photoelectron circular dichroism of a model chiral system. |
| المؤلفون: |
von Rudorff, Guido F., Artemyev, Anton N., Lagutin, Boris M., Demekhin, Philipp V. |
| المصدر: |
Journal of Chemical Physics; 6/7/2024, Vol. 160 Issue 21, p1-8, 8p |
| مصطلحات موضوعية: |
CIRCULAR dichroism, PHOTOELECTRONS, DEGREES of freedom, CHIRALITY of nuclear particles, ELECTRONIC structure, CHEMICAL bond lengths |
| مستخلص: |
We optimize the internuclear geometry and electronic structure of a model chiral system to achieve a maximal photoelectron circular dichroism (PECD) in its one-photon ionization by circularly polarized light. The electronic structure calculations are performed by the single center method, while the optimization is done using quantum alchemy employing a Taylor series expansion. Thereby, the effect of bond lengths and uncompensated charge distributions on the chiral response of the model is investigated theoretically in some detail. It is demonstrated that manipulating a chiral asymmetry of the ionic potential may enhance the dichroic parameter (i.e., the PECD) of the randomly oriented model system well beyond β1 = 25%. Furthermore, we demonstrate that quantum alchemy is applicable to PECD despite the unusually strong coupling of spatial and electronic degrees of freedom and discuss the relative impact of the individual degrees of freedom in this model system. We define the necessary conditions for the computational design of PECD for real (non-model) chiral molecules using our approach. [ABSTRACT FROM AUTHOR] |
|
Copyright of Journal of Chemical Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| قاعدة البيانات: |
Complementary Index |
Find this article in full text from Scitation.