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

Chemistry

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

59 Scopus citations

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

Access to Document

10.1021/jp902118k

Cite this

@article{e36fc52a8e7846049cb7644bf5fe75d4,

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,

day = "28",

doi = "10.1021/jp902118k",

language = "English (US)",

volume = "113",

pages = "6041--6043",

journal = "Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

number = "21",

}

TY - JOUR

T1 - Excitation energies of zinc porphyrin in aqueous solution using long-range corrected time-dependent density functional theory

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.

UR - https://www.scopus.com/pages/publications/66249098105

UR - https://www.scopus.com/pages/publications/66249098105#tab=citedBy

U2 - 10.1021/jp902118k

DO - 10.1021/jp902118k

M3 - Article

C2 - 19405520

AN - SCOPUS:66249098105

SN - 1089-5639

VL - 113

SP - 6041

EP - 6043

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 21

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this