✦ LIBER ✦

The ultraviolet photoelectron spectrum of free-base porphyrin revisited. The performance of local density functional theory

✍ Scribed by Abhik Ghosh; Jan Almlöf

Book ID: 103036393
Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 285 KB
Volume: 213
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)89152-8

No coin nor oath required. For personal study only.

✦ Synopsis

The performance of the local density functional (LDF) method in calculating the ultraviolet photoelectron spectra (UPS) of extended conjugated systems has been explored by a case study of free-base porphyrin, for which an experimental UPS is available. Four of the lowest ionization potentials (W) have been computed. The LDF IPs are in significantly better agreement with experiment than large-basis ab initio IPs obtained by Koopmans' theorem or ASCF calculations.

📜 SIMILAR VOLUMES

Interpretation of the electronic absorpt

Interpretation of the electronic absorption spectrum of free-base porphin using time-dependent density-functional theory

✍ Sundholm, Dage 📂 Article 📅 2000 🏛 Royal Society of Chemistry 🌐 English ⚖ 109 KB

Density functional theory studies of N-p

Density functional theory studies of N-protonation of the free base phthalocyanine

✍ Tong-Tong Lu; Mei Xiang; Hai-Long Wang; Tian-Jing He; Dong-Ming Chen 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 412 KB

Theoretical study of the photoelectron s

Theoretical study of the photoelectron spectrum of ethyl formate:Ab initioand density functional theory investigation

✍ Łabuda, M.; Guthmuller, J. 📂 Article 📅 2013 🏛 Springer-Verlag 🌐 English ⚖ 317 KB

A density functional theory based on the

A density functional theory based on the universality of the free energy density functional

✍ Zhou, Shiqi; Ruckenstein, Eli 📂 Article 📅 2000 🏛 American Institute of Physics 🌐 English ⚖ 299 KB

Density Functional Theory Based Configur

Density Functional Theory Based Configuration Interaction Calculations on the Electronic Spectra of Free-Base Porphyrin, Chlorin, Bacteriochlorin, and cis - and trans -Isobacteriochlorin

✍ Parusel, Andreas B. J.; Ghosh, Abhik 📂 Article 📅 2000 🏛 American Chemical Society 🌐 English ⚖ 56 KB

Density functional theory for nonuniform

Density functional theory for nonuniform polymer melts: Based on the universality of the free energy density functional

✍ Shiqi Zhou 📂 Article 📅 2000 🏛 Springer-Verlag 🌐 English ⚖ 202 KB