𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical determination of the electronic spectrum of free base porphin

✍ Scribed by Manuela Merchán; Enrique Ortí; Björn O. Roos


Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
919 KB
Volume
226
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Laser spectroscopy of the isolated ultra
✍ Uzi Even; Jacob Magen; Joshua Jortner 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 328 KB

Rcccrvcd 9 rcbruary 1982 Cncrgy-rcsolvcd rnd rlmc-rcsolvcd I;lscr spcc~roscopy of free-base porphm scedcd m pulsed supcrsomc uvpans~ons of He promdc lnformatlon on the clcctronic-v]brauonJ level structure and on mterstatc clcctronic rclJu.nlon of IID Q, and Q,, stpLes.

Electronic structure of metal-free porph
✍ E. Ortí; J.L. Brédas 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 518 KB

We present a description of the valence electronic structure of the metal-free porphine macrocycle. The valence effective Hamiltonian (VEH) theoretical results are used to interpret in detail the gas-phase and solid-state UPS spectra of porphine. The overall agreement between theory and experiment i

Study of electronic spectra of free-base
✍ Josef Šeda; Jaroslav V. Burda; Jerzy Leszczynski 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 119 KB

## Abstract SAC (symmetry adapted cluster)/SAC‐CI and CASPT2 (multiconfigurational second‐order perturbation theory) electron excitation spectra of free‐base porphin and magnesium‐porphin were determined using basis set functions augmented by both the polarization and diffuse functions—6‐31+G(d). S

Electronic structure of porphyrins. All-
✍ Gerald M. Maggiora; Ludwik J. Weimann 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 351 KB

All-valence-electron SCF MO CI calculations of the spectra of dianion and free base porphin were performed. Comparisons are made with other SCF MO CI calculations and with experiment. The results obtained are seen to be in reasonable agreement with experiment. Characteristics of the calculated ba