Torsional potential energy surfaces and vibrational levels in trans Stilbene

Giorgio Orlandi; Laura Gagliardi; Sonia Melandri; Walther Caminati

doi:10.1016/S0022-2860(02)00147-3

Torsional potential energy surfaces and vibrational levels in trans Stilbene

Giorgio Orlandi, Laura Gagliardi, Sonia Melandri, Walther Caminati

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

22 Scopus citations

Abstract

Quantum chemical calculations of vibrational frequencies of Stilbene were followed by the computation of the potential energy surface for the two rotors related to the single bonds. By the flexible model approach applied to the computed surface we have confirmed previous assignment of mode 37 and determined frequency of the elusive mode 48. The same analysis was performed not only for the ground, but also for the excited electronic state. The shape of the potential energy surface in So is in agreement with that of styrene and the barrier height obtained from the fitting in S₁ is increased with respect to S₀, as expected.

Original language	English (US)
Pages (from-to)	383-391
Number of pages	9
Journal	Journal of Molecular Structure
Volume	612
Issue number	2-3
DOIs	https://doi.org/10.1016/S0022-2860(02)00147-3
State	Published - Jul 17 2002

Bibliographical note

Funding Information:
This work was supported by the University of Bologna (Funds ex 60%, Funds for selected topics), the Ministero dell'Università e della Ricerca Scientifica e Tecnologica, and the Consiglio Nazionale delle Ricerche.

Keywords

Ab initio calculations
Flexible model calculations
Large amplitude motions
Stilbene

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title = "Torsional potential energy surfaces and vibrational levels in trans Stilbene",

abstract = "Quantum chemical calculations of vibrational frequencies of Stilbene were followed by the computation of the potential energy surface for the two rotors related to the single bonds. By the flexible model approach applied to the computed surface we have confirmed previous assignment of mode 37 and determined frequency of the elusive mode 48. The same analysis was performed not only for the ground, but also for the excited electronic state. The shape of the potential energy surface in So is in agreement with that of styrene and the barrier height obtained from the fitting in S1 is increased with respect to S0, as expected.",

keywords = "Ab initio calculations, Flexible model calculations, Large amplitude motions, Stilbene",

author = "Giorgio Orlandi and Laura Gagliardi and Sonia Melandri and Walther Caminati",

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AU - Orlandi, Giorgio

AU - Gagliardi, Laura

AU - Melandri, Sonia

AU - Caminati, Walther

N1 - Funding Information: This work was supported by the University of Bologna (Funds ex 60%, Funds for selected topics), the Ministero dell'Università e della Ricerca Scientifica e Tecnologica, and the Consiglio Nazionale delle Ricerche.

PY - 2002/7/17

Y1 - 2002/7/17

N2 - Quantum chemical calculations of vibrational frequencies of Stilbene were followed by the computation of the potential energy surface for the two rotors related to the single bonds. By the flexible model approach applied to the computed surface we have confirmed previous assignment of mode 37 and determined frequency of the elusive mode 48. The same analysis was performed not only for the ground, but also for the excited electronic state. The shape of the potential energy surface in So is in agreement with that of styrene and the barrier height obtained from the fitting in S1 is increased with respect to S0, as expected.

AB - Quantum chemical calculations of vibrational frequencies of Stilbene were followed by the computation of the potential energy surface for the two rotors related to the single bonds. By the flexible model approach applied to the computed surface we have confirmed previous assignment of mode 37 and determined frequency of the elusive mode 48. The same analysis was performed not only for the ground, but also for the excited electronic state. The shape of the potential energy surface in So is in agreement with that of styrene and the barrier height obtained from the fitting in S1 is increased with respect to S0, as expected.

KW - Ab initio calculations

KW - Flexible model calculations

KW - Large amplitude motions

KW - Stilbene

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Torsional potential energy surfaces and vibrational levels in trans Stilbene

Abstract

Bibliographical note

Keywords

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