6533b86dfe1ef96bd12c9bcd
RESEARCH PRODUCT
Rovibrational spectroscopy of ethylene : Stark effect : Application to ethylene in zeolites
Maxim Sanzharovsubject
Spectroscopie moléculaireD2h point groupNanoporous solidsFormalisme tensorielStark effectZéolithesTensorial formalismSolides nanoporeux[ PHYS.COND.CM-GEN ] Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other]Effet StarkGroupe ponctuel D2hMolecular spectroscopy[PHYS.COND.CM-GEN] Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other][PHYS.COND.CM-GEN]Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other]Zeolitesdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-11-05 |