Informacja

Drogi użytkowniku, aplikacja do prawidłowego działania wymaga obsługi JavaScript. Proszę włącz obsługę JavaScript w Twojej przeglądarce.

Przeglądasz jako GOŚĆ
Tytuł pozycji:

Combined computational quantum chemistry and classical electrodynamics approach for surface enhanced infrared absorption spectroscopy.

Tytuł :
Combined computational quantum chemistry and classical electrodynamics approach for surface enhanced infrared absorption spectroscopy.
Autorzy :
Takenaka, Masato
Taketsugu, Tetsuya
Iwasa, Takeshi
Pokaż więcej
Temat :
INFRARED absorption
COMPUTATIONAL chemistry
INFRARED spectroscopy
QUANTUM chemistry
COMPUTATIONAL electromagnetics
ELECTRODYNAMICS
Źródło :
Journal of Chemical Physics; 4/30/2020, Vol. 152 Issue 16, p1-8, 8p, 1 Color Photograph, 2 Diagrams, 2 Charts, 5 Graphs
Czasopismo naukowe
Surface enhanced spectroscopy, which enhances the signal intensity of molecules on a surface, facilitates the study of molecular properties, even down to a single-molecule level if a scanning probe is used. To realize the full potential of surface enhanced spectroscopy, a clear theoretical understanding is indispensable. However, quantum chemical calculations for surface enhanced spectroscopy are not simple because of the violation of the widely used dipole approximation. The spatial structure of electric near-field in the close proximity of a surface strongly depends on the geometry of the metal nanostructure as well as on the incident wavelength. Therefore, in principle, a universal model for electric near-field cannot exist. To address this issue, we have developed a generalized light–matter interaction model from first-principles quantum chemical calculations by using the multipolar Hamiltonian, in which the spatial structure of the electric field is fully considered. Here, we incorporate computational electrodynamics for surface enhanced infrared (IR) absorption spectroscopy in the model, where electric near-field around a Ag ellipsoid is obtained and used for IR calculations. Furthermore, we have devised a method to successfully reproduce the peak selectivity observed experimentally. [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.)

Ta witryna wykorzystuje pliki cookies do przechowywania informacji na Twoim komputerze. Pliki cookies stosujemy w celu świadczenia usług na najwyższym poziomie, w tym w sposób dostosowany do indywidualnych potrzeb. Korzystanie z witryny bez zmiany ustawień dotyczących cookies oznacza, że będą one zamieszczane w Twoim komputerze. W każdym momencie możesz dokonać zmiany ustawień dotyczących cookies