Rovibrational spectroscopy of ethylene : Stark effect : Application to ethylene in zeolites

The objective of this report is to present a study as complete as possible of the Stark effect in the asymmetric top molecules of X2Y4 type possessing the D2h symmetry group and to apply it to the problem of the spectroscopy of the ethylene molecule trapped in a zeolite. For the first time, a tensorial formalism adapted to the study of the Stark effect for the O(3) D2h group chain was developed. In parallel, a computer package was worked out as a new generation of software called D2hTDS-ST using a simpler basis, allowing an economy in the calculation time. On the basis of the theoretical and computing tools as well as from the experimental spectra, recorded in the laboratory, we made a first estimation of the average effective electric field produced by silicalite-1. The values of the electric field obtained with our method are coherent with the values obtained by the ab initio PBE1PBE6-31++G(2d,2p) calculations.

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Additional Info

Field Value
Source https://theses.hal.science/tel-00545878
Author Sanzharov, Maxim
Maintainer CCSD
Last Updated May 22, 2026, 06:36 (UTC)
Created May 22, 2026, 06:36 (UTC)
Identifier NNT: 2010DIJOS077
Language fr
Rights https://about.hal.science/hal-authorisation-v1/
contributor Laboratoire Interdisciplinaire Carnot de Bourgogne (ICB) ; Université de Bourgogne (UB)-Centre National de la Recherche Scientifique (CNRS)
creator Sanzharov, Maxim
date 2010-11-05T00:00:00
harvest_object_id d71817e2-6df7-43ad-9bbe-7e5a9d77080a
harvest_source_id 3374d638-d20b-4672-ba96-a23232d55657
harvest_source_title test moissonnage SELUNE
metadata_modified 2026-03-30T00:00:00
set_spec type:THESE