Comparing long-range corrected functionals in the cis-trans isomerisation of the retinal chromophore

Ivan V. Rostov; Rika Kobayashi; Roger D. Amos

doi:10.1080/00268976.2012.679631

Comparing long-range corrected functionals in the cis-trans isomerisation of the retinal chromophore

Ivan V. Rostov, Rika Kobayashi, Roger D. Amos^*

^*Corresponding author for this work

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

16 Citations (Scopus)

Abstract

Earlier results for the 11-cis to all-trans isomerisation of the retinal chromophore after photoexcitation, studied using time-dependent density functional theory with the hybrid CAM-B3LYP functional, are compared with new results using other long-range corrected DFT functionals. The TDDFT S ₀ and S ₁ minimum energy paths have been compared with the approximate coupled-cluster method RI-CC2. All calculations were consistent in producing an additional avoided crossing minimum on the S ₁ minimum energy path lying approximately halfway between the 11-cis and all-trans S ₁ minima. In this minimum on the S ₁ potential energy surface, the retinal chromophore has inverted bond order in its carbon chain and lower energy than it has in both the 11-cis and all-trans S ₁ minima.

Original language	English
Pages (from-to)	2329-2336
Number of pages	8
Journal	Molecular Physics
Volume	110
Issue number	19-20
DOIs	https://doi.org/10.1080/00268976.2012.679631
Publication status	Published - 1 Oct 2012

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abstract = "Earlier results for the 11-cis to all-trans isomerisation of the retinal chromophore after photoexcitation, studied using time-dependent density functional theory with the hybrid CAM-B3LYP functional, are compared with new results using other long-range corrected DFT functionals. The TDDFT S 0 and S 1 minimum energy paths have been compared with the approximate coupled-cluster method RI-CC2. All calculations were consistent in producing an additional avoided crossing minimum on the S 1 minimum energy path lying approximately halfway between the 11-cis and all-trans S 1 minima. In this minimum on the S 1 potential energy surface, the retinal chromophore has inverted bond order in its carbon chain and lower energy than it has in both the 11-cis and all-trans S 1 minima.",

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AU - Kobayashi, Rika

AU - Amos, Roger D.

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N2 - Earlier results for the 11-cis to all-trans isomerisation of the retinal chromophore after photoexcitation, studied using time-dependent density functional theory with the hybrid CAM-B3LYP functional, are compared with new results using other long-range corrected DFT functionals. The TDDFT S 0 and S 1 minimum energy paths have been compared with the approximate coupled-cluster method RI-CC2. All calculations were consistent in producing an additional avoided crossing minimum on the S 1 minimum energy path lying approximately halfway between the 11-cis and all-trans S 1 minima. In this minimum on the S 1 potential energy surface, the retinal chromophore has inverted bond order in its carbon chain and lower energy than it has in both the 11-cis and all-trans S 1 minima.

AB - Earlier results for the 11-cis to all-trans isomerisation of the retinal chromophore after photoexcitation, studied using time-dependent density functional theory with the hybrid CAM-B3LYP functional, are compared with new results using other long-range corrected DFT functionals. The TDDFT S 0 and S 1 minimum energy paths have been compared with the approximate coupled-cluster method RI-CC2. All calculations were consistent in producing an additional avoided crossing minimum on the S 1 minimum energy path lying approximately halfway between the 11-cis and all-trans S 1 minima. In this minimum on the S 1 potential energy surface, the retinal chromophore has inverted bond order in its carbon chain and lower energy than it has in both the 11-cis and all-trans S 1 minima.

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Comparing long-range corrected functionals in the cis-trans isomerisation of the retinal chromophore

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