Excitation energies of zinc porphyrin in aqueous solution using long-range corrected time-dependent density functional theory

Niranjan Govind; Marat Valiev; Lasse Jensen; Karol Kowalski

doi:10.1021/jp902118k

Excitation energies of zinc porphyrin in aqueous solution using long-range corrected time-dependent density functional theory

Niranjan Govind, Marat Valiev, Lasse Jensen, Karol Kowalski

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Abstract

We study the low-lying excited states of the zinc porphyrin molecule in aqueous solution using long-range corrected TDDFT. We report results using the CAM-B3LYP and CAM-PBEO functionals and compare them with previously reported excited states based on high-level coupled cluster (CC) methods. The aqueous environment is treated via a QM/MM approach.

Original language	English (US)
Pages (from-to)	6041-6043
Number of pages	3
Journal	Journal of Physical Chemistry A
Volume	113
Issue number	21
DOIs	https://doi.org/10.1021/jp902118k
State	Published - May 28 2009

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry

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10.1021/jp902118k

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title = "Excitation energies of zinc porphyrin in aqueous solution using long-range corrected time-dependent density functional theory",

abstract = "We study the low-lying excited states of the zinc porphyrin molecule in aqueous solution using long-range corrected TDDFT. We report results using the CAM-B3LYP and CAM-PBEO functionals and compare them with previously reported excited states based on high-level coupled cluster (CC) methods. The aqueous environment is treated via a QM/MM approach.",

author = "Niranjan Govind and Marat Valiev and Lasse Jensen and Karol Kowalski",

year = "2009",

month = may,

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doi = "10.1021/jp902118k",

language = "English (US)",

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journal = "Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

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AU - Govind, Niranjan

AU - Valiev, Marat

AU - Jensen, Lasse

AU - Kowalski, Karol

PY - 2009/5/28

Y1 - 2009/5/28

N2 - We study the low-lying excited states of the zinc porphyrin molecule in aqueous solution using long-range corrected TDDFT. We report results using the CAM-B3LYP and CAM-PBEO functionals and compare them with previously reported excited states based on high-level coupled cluster (CC) methods. The aqueous environment is treated via a QM/MM approach.

AB - We study the low-lying excited states of the zinc porphyrin molecule in aqueous solution using long-range corrected TDDFT. We report results using the CAM-B3LYP and CAM-PBEO functionals and compare them with previously reported excited states based on high-level coupled cluster (CC) methods. The aqueous environment is treated via a QM/MM approach.

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ER -

Excitation energies of zinc porphyrin in aqueous solution using long-range corrected time-dependent density functional theory

Abstract

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