Studies of the ground and excited-state surfaces of the retinal chromophore using CAM-B3LYP

Ivan V. Rostov; Roger D. Amos; Rika Kobayashi; Giovanni Scalmani; Michael J. Frisch

doi:10.1021/jp911329g

Studies of the ground and excited-state surfaces of the retinal chromophore using CAM-B3LYP

Ivan V. Rostov, Roger D. Amos, Rika Kobayashi, Giovanni Scalmani, Michael J. Frisch

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

80 Citations (Scopus)

Abstract

The isomerization of the 11-cis isomer (PSB11) of the retinal chromophore to its all-trans isomer (PSBT) is examined. Optimized structures on both the ground state and the excited state are calculated, and the dependence on torsional angles in the carbon chain is investigated. Time-dependent density functional theory is used to produce excitation energies and the excited-state surface. To avoid problems with the description of excited states that can arise with standard DFT methods, the CAM-B3LYP functional was used. Comparing CAM-B3LYP with B3LYP results indicates that the former is significantly more accurate, as a consequence of which detailed cross sections of the retinal excited-state surface are obtained.

Original language	English
Pages (from-to)	5547-5555
Number of pages	9
Journal	Journal of Physical Chemistry B
Volume	114
Issue number	16
DOIs	https://doi.org/10.1021/jp911329g
Publication status	Published - 29 Apr 2010

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abstract = "The isomerization of the 11-cis isomer (PSB11) of the retinal chromophore to its all-trans isomer (PSBT) is examined. Optimized structures on both the ground state and the excited state are calculated, and the dependence on torsional angles in the carbon chain is investigated. Time-dependent density functional theory is used to produce excitation energies and the excited-state surface. To avoid problems with the description of excited states that can arise with standard DFT methods, the CAM-B3LYP functional was used. Comparing CAM-B3LYP with B3LYP results indicates that the former is significantly more accurate, as a consequence of which detailed cross sections of the retinal excited-state surface are obtained.",

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AU - Rostov, Ivan V.

AU - Amos, Roger D.

AU - Kobayashi, Rika

AU - Scalmani, Giovanni

AU - Frisch, Michael J.

PY - 2010/4/29

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AB - The isomerization of the 11-cis isomer (PSB11) of the retinal chromophore to its all-trans isomer (PSBT) is examined. Optimized structures on both the ground state and the excited state are calculated, and the dependence on torsional angles in the carbon chain is investigated. Time-dependent density functional theory is used to produce excitation energies and the excited-state surface. To avoid problems with the description of excited states that can arise with standard DFT methods, the CAM-B3LYP functional was used. Comparing CAM-B3LYP with B3LYP results indicates that the former is significantly more accurate, as a consequence of which detailed cross sections of the retinal excited-state surface are obtained.

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JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 16

ER -

Studies of the ground and excited-state surfaces of the retinal chromophore using CAM-B3LYP

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