SYNTHESIS AND ELECTRONIC ABSORPTION SPECTRA OF MONOETHYNOLOGS OF MALACHITE GREEN WITH p-SUBSTITUENT ON PHENYL RING

Nakatsuji, Shin’ichi; Okamoto, Naohisa; Nakashima, Kenichiro; Akiyama, Shuzo

doi:10.1246/cl.1986.329

Cited by 76 publications

(82 citation statements)

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“…The same may be said about the selection process in CI methods based on the symmetryadapted-cluster expansion, generically called SAC/SAC-CI methods. [9][10][11]91 Multireference CI ͑Refs. 92-96͒ continues to be actively developed.…”

Section: Impact On Other Methods and Outlookmentioning

confidence: 99%

“…Gross energies converge from below, however, as T egy becomes sufficiently small, ⌬E af dis values become remarkably accurate, well under 1 hartree ͑see Table I͒. As implemented here, the method can be applied quite in general to an important range of electronic systems including all atoms, for CISDTQQnSx calculations in model CI spaces exceeding 10 12 CSFs and quadrillions of determinants. SCI has been tested on the Ne ground state using a single computer processor.…”

Section: A Achievementsmentioning

confidence: 95%

“…Full CI, on the other hand, is the central referent of all orbital methods based on Hamiltonians obtained from the first principles: 6,7 highly correlated CI ͑HCCI͒, 8 symmetry-adapted-cluster 9 ͑SAC͒ and SAC-CI, [10][11][12] sizeconsistent CI, 13 coupled cluster ͑CC͒ methods, 14,15 many-is varied between R e and 3R e with R e Ϸ 1.843 45 a.u. show that in order to compete with CCSDT, a CISDTQ treatment is adequate CISDTQ Ϸ CCSDT.…”

Section: Introductionmentioning

confidence: 99%

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Selected configuration interaction with truncation energy error and application to the Ne atom

Bunge

2006

The Journal of Chemical Physics

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Selected configuration interaction ͑SCI͒ for atomic and molecular electronic structure calculations is reformulated in a general framework encompassing all CI methods. The linked cluster expansion is used as an intermediate device to approximate CI coefficients B K of disconnected configurations ͑those that can be expressed as products of combinations of singly and doubly excited ones͒ in terms of CI coefficients of lower-excited configurations where each K is a linear combination of configuration-state-functions ͑CSFs͒ over all degenerate elements of K. Disconnected configurations up to sextuply excited ones are selected by Brown's energy formula,with B K determined from coefficients of singly and doubly excited configurations. The truncation energy error from disconnected configurations, ⌬E dis , is approximated by the sum of ⌬E K s of all discarded Ks. The remaining ͑connected͒ configurations are selected by thresholds based on natural orbital concepts. Given a model CI space M, a usual upper bound E S is computed by CI in a selected space S, and E M = E S + ⌬E dis + ␦E, where ␦E is a residual error which can be calculated by well-defined sensitivity analyses. An SCI calculation on Ne ground state featuring 1077 orbitals is presented. Convergence to within near spectroscopic accuracy ͑0.5 cm −1 ͒ is achieved in a model space M of 1.4ϫ 10 9 CSFs ͑1.1ϫ 10 12 determinants͒ containing up to quadruply excited CSFs. Accurate energy contributions of quintuples and sextuples in a model space of 6.5ϫ 10 12 CSFs are obtained. The impact of SCI on various orbital methods is discussed. Since ⌬E dis can readily be calculated for very large basis sets without the need of a CI calculation, it can be used to estimate the orbital basis incompleteness error. A method for precise and efficient evaluation of E S is taken up in a companion paper.

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Section: Impact On Other Methods and Outlookmentioning

confidence: 99%

Section: A Achievementsmentioning

confidence: 95%

Section: Introductionmentioning

confidence: 99%

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Selected configuration interaction with truncation energy error and application to the Ne atom

Bunge

2006

The Journal of Chemical Physics

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“…Therefore, to calculate the 2D PESs of the core-excited states and theoretical vibrational spectra, we used the SAC-CI ECM method which is stable and cost effective. For the N t 1s and N c 1s core-excited states, the excited states of ONO and NOO, respectively, were calculated by the SAC-CI ECM method [25,26]. The excited states of the neutral radicals, ONO and NOO, were calculated by an electron attachment scheme of SAC-CI applied to the closed-shell ONO + and NOO + ions, respectively.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Vibrationally resolved spectra were examined by Franck-Condon (FC) analysis based on ab initio calculations and revealed geometric changes in these states. The symmetry-adapted cluster-configuration interaction (SAC-CI) method [25,26] was used within the ECM approximation. The SAC-CI method has been established for investigating excited states of molecules in the fields of chemistry and physics, and in particular it has been successfully applied to various types of core-electronic processes [27][28][29].…”

Section: Introductionmentioning

confidence: 99%

Symmetry and vibrationally resolved absorption spectra near theN Kedges ofN2O: Experiment and theory

et al. 2011

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This is the published version of a paper published in Physical Review A. Atomic, Molecular, and Optical Physics. Citation for the original published paper (version of record):Ehara, M., Horikawa, T., Fukuda, R., Nakatsuji, H., Tanaka, T. et al. (2011) Symmetry and vibrationally resolved absorption spectra near the N K edges of N2O: experiment and theory.Physical Review A. Atomic, Molecular, and Optical Physics, 83(6) In this study, angle-resolved energetic-ion yield spectra were measured in the N 1s excitation region of N 2 O. A Franck-Condon analysis based on ab initio two-dimensional potential energy surfaces of the coreexcited Rydberg states, which were calculated by the symmetry-adapted cluster-configuration interaction method, reproduced observed vibrational excitations specific to the individual Rydberg states well and enabled quantitative assignments. Geometric changes in the terminal nitrogen N t 1s and the central nitrogen N c 1s excited states with respect to the 3pπ , 3pσ , and 4sσ transitions were analyzed. The coupling of these valence and Rydbergs states was examined based on the second moment analysis. Irregular Rydberg-state behavior in the N c 1s −1 4sσ state was observed.

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Electron transfer in the c-type cytochrome subunit of the photosynthetic reaction center ofRhodopseudomonas viridis:ab initio theoretical study

2001

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ABSTRACT:The pathways of the electron transfers (ETs) within the c-type cytochrome subunit and from the cytochrome subunit to the oxidized special pair (P + ) in the reaction center of Rhodopseudomonas viridis were studied by calculating the transfer integrals among the chromophores and the bridging amino acid residues by ab initio molecular orbital method. In the cytochrome subunit, the candidate of the bridge molecules was selected by the criterion of the distance from the two neighboring hemes, and the calculated results indicate that the ET occurs directly from a heme to the next heme. From c559, the proximate heme to the special pair, to P + , the ET occurs mainly through TYR L162, which lies halfway between c559 and P + , because of its proper location. Furthermore, the mutation experiments in which TYR L162 was replaced by phenylalanine and threonine were examined by the same theoretical method, and it was shown that the result of the mutation experiment was understood by the difference in the spatial distribution of the MOs between the wild type and mutants, and not by the energy difference of the MOs between donor (or acceptor) and bridge, though the latter factor had often been considered as the main factor controlling the rate of the ET.

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SYNTHESIS AND ELECTRONIC ABSORPTION SPECTRA OF MONOETHYNOLOGS OF MALACHITE GREEN WITH p-SUBSTITUENT ON PHENYL RING

Cited by 76 publications

References 3 publications

Selected configuration interaction with truncation energy error and application to the Ne atom

Selected configuration interaction with truncation energy error and application to the Ne atom

Symmetry and vibrationally resolved absorption spectra near theN Kedges ofN2O: Experiment and theory

Electron transfer in the c-type cytochrome subunit of the photosynthetic reaction center ofRhodopseudomonas viridis:ab initio theoretical study

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