DOI: 10.1063/1.463521. Theoretical study of the low-lying states of <i>trans</i>-1,3-butadiene

Theoretical study of the low-lying states of trans-1,3-butadiene

10.1063/1.463521

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We present extensive ab initio calculations on the low-lying electronic states of trans-1,3-butadiene within the multireference configuration interaction (MRCI) framework by selecting the configurations with a perturbative criterion. The X 1Ag ground state and 1 3Bu, 1 3Ag, 2 1Ag, and 1 1Bu valence excited states have been calculated at a fixed geometry. The results obtained are in good agreement with previous experimental and calculated values, and could help to understand polyene spectroscopy, photochemistry, and photophysics. The advantages of a MRCI method where the most important contributions to the total MRCI wave function, perturbatively selected, are treated variationally, and the remaining terms are evaluated by means of a perturbational approach, are also discussed. Furthermore, a criterion in order to build a correlation-consistent configuration interaction space is stated and, therefore, a reliable approximation to achieve accurate energy differences is obtained. Several monoelectronic molecular-orbital basis functions are tried in order to select the most adequate to describe each state.

Bibliography

Serrano-AndrÃ©s, L., SÃ¡nchez-MarÃn, J., & Nebot-Gil, I. (1992). Theoretical study of the low-lying states of trans-1,3-butadiene. The Journal of Chemical Physics, 97(10), 7499â7506.

Authors 3

Luis Serrano-Andrés (first)
José Sánchez-Marín (additional)
Ignacio Nebot-Gil (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:22 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 12:40 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 4:54 a.m.)
Issued	32 years, 9 months ago (Nov. 15, 1992)
Published	32 years, 9 months ago (Nov. 15, 1992)
Published Print	32 years, 9 months ago (Nov. 15, 1992)

Funders 0

None

BibTeX

@article{Serrano_Andr_s_1992, title={Theoretical study of the low-lying states of trans-1,3-butadiene}, volume={97}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.463521}, DOI={10.1063/1.463521}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Serrano-Andrés, Luis and Sánchez-Marín, José and Nebot-Gil, Ignacio}, year={1992}, month=nov, pages={7499–7506} }

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