Excited states and electron transfer mechanism in the photosynthetic reaction center of Rhodopseudomonas viridis: SAC–CI study

Nakatsuji, Hiroshi; Hasegawa, Jun‐ya; Ohkawa, K.

doi:10.1016/s0009-2614(98)01034-3

Cited by 38 publications

(45 citation statements)

References 16 publications

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“…The SAC-CI method has been established as a reliable and useful method for investigating a wide variety of chemical phenomena through many successful applications. [18][19][20][21] Recently, the photophysical properties and excited state dynamics of fluorescent molecules, such as fluorine-thiophene oligomers 22 and poly͑para-phenylenevinylene͒ and poly͑para-phenylene͒ 23 that are useful for organic light-emitting diodes were investigated and the absorption/emission spectra of these molecules were elucidated. [18][19][20][21] Recently, the photophysical properties and excited state dynamics of fluorescent molecules, such as fluorine-thiophene oligomers 22 and poly͑para-phenylenevinylene͒ and poly͑para-phenylene͒ 23 that are useful for organic light-emitting diodes were investigated and the absorption/emission spectra of these molecules were elucidated.…”

Section: Introductionmentioning

confidence: 99%

Absorption and emission spectra of ultraviolet B blocking methoxy substituted cinnamates investigated using the symmetry-adapted cluster configuration interaction method

Promkatkaew

Suramitr

Karpkird

et al. 2009

The Journal of Chemical Physics

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The absorption and emission spectra of ultraviolet B (UVB) blocking cinnamate derivatives with five different substituted positions were investigated using the symmetry-adapted cluster configuration interaction (SAC-CI) method. This series included cis- and trans-isomers of ortho-, meta-, and para-monomethoxy substituted compounds and 2,4,5-(ortho-, meta-, para-) and 2,4,6-(ortho-, para-) trimethoxy substituted compounds. The ground and excited state geometries were obtained at the B3LYP/6-311G(d) and CIS/D95(d) levels of theory. All the compounds were stable as cis- and trans-isomers in the planar structure in both the S(0) and S(1) states, except the 2,4,6-trimethoxy substituted compound. The SAC-CI/D95(d) calculations reproduced the recently observed absorption and emission spectra satisfactorily. Three low-lying excited states were found to be relevant for the absorption in the UV blocking energy region. The calculated oscillator strengths of the trans-isomers were larger than the respective cis-isomers, which is in good agreement with the experimental data. In the ortho- and meta-monomethoxy compounds, the most intense peak was assigned as the transition from next highest occupied molecular orbital (next HOMO) to lowest unoccupied molecular orbital (LUMO), whereas in the para-monomethoxy compound, it was assigned to the HOMO to LUMO transition. This feature was interpreted as being from the variation of the molecular orbitals (MOs) due to the different substituted positions, and was used to explain the behavior of the excited states of the trimethoxy compounds. The emission from the local minimum in the planar structure was calculated for the cis- and trans-isomers of the five compounds. The relaxation paths which lead to the nonradiative decay were also investigated briefly. Our SAC-CI calculations provide reliable results and a useful insight into the optical properties of these molecules, and therefore, provide a useful tool for developing UVB blocking compounds with regard to the tuning of the photoabsorption.

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Section: Introductionmentioning

confidence: 99%

Absorption and emission spectra of ultraviolet B blocking methoxy substituted cinnamates investigated using the symmetry-adapted cluster configuration interaction method

Promkatkaew

Suramitr

Karpkird

et al. 2009

The Journal of Chemical Physics

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“…15 , correspond 1 to intermediate doubles being also doubly excited with respect to each other and lead to sixfold summations. In the ( explicit representation of all the S contractions distinct 1 summation patterns and chains of operators arising while ) distinguishing possible repetitions among indices one gets, ( except for the terms included here with all the indices being ) different , the terms given in Table II. occupied orbitals.…”

Section: Chains and Spin Integralsmentioning

confidence: 99%

SGA derivation of matrix elements between spin-adapted perturbative wave functions

Meller¹,

Duch²

1999

Int. J. Quant. Chem.

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ABSTRACT:The symmetric group approach SGA is used to derive formulas for the Hamiltonian matrix elements between perturbatively generated, highly contracted Ž . configuration state functions CSF . The first-order Møller᎐Plesset, Epstein᎐Nesbet, and Krylov corrections are examples of such CSFs. They have been recently employed within Ž . the superdirect configuration interaction Sup-CI method, which combines the efficiency Ž . and simplicity of the many-body perturbation theory MBPT with the robustness of variational methods. The linear Sup-CI expansion in terms of such perturbative correction functions leads to a problem of efficient evaluation of matrix elements of the third power of the Hamiltonian in the usual CSFs. Using SGA and previously developed algebra of unitary group generators and circular operators one may express such matrix elements, similarly to MBPT, in terms of sums of product of two-electron integrals. Maple code enhancing greatly the algebraic manipulations has been developed and is available upon request. All the main steps in the derivation are discussed and the formulas are given in a compact form.

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“…The SAC/SAC-CI method has been successfully applied in the past to various kinds of spectroscopic studies [18] of molecules from the size of water [17] to the size of porphyrin dimers [19,20]. In this paper, we use the SAC-CI SD-R method, in which the SAC-CI linked R operators consist of singles and doubles, since the excitations are essentially described by the one electron processes [21].…”

Section: Introductionmentioning

confidence: 99%

Excited states of Ne isoelectronic ions: SAC-CI study

Das

Ehara

Nakatsuji

2001

The European Physical Journal D

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Excited states and electron transfer mechanism in the photosynthetic reaction center of Rhodopseudomonas viridis: SAC–CI study

Cited by 38 publications

References 16 publications

Absorption and emission spectra of ultraviolet B blocking methoxy substituted cinnamates investigated using the symmetry-adapted cluster configuration interaction method

Absorption and emission spectra of ultraviolet B blocking methoxy substituted cinnamates investigated using the symmetry-adapted cluster configuration interaction method

SGA derivation of matrix elements between spin-adapted perturbative wave functions

Excited states of Ne isoelectronic ions: SAC-CI study

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