𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Excited State Properties of C 6 H 6 and C 6 D 6 Studied by Feynman Path Integral−ab Initio Simulations

✍ Scribed by Böhm, Michael C.; Schulte, Joachim; Ramírez, Rafael


Book ID
126878777
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
147 KB
Volume
106
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Electronic Ground and Excited State Spec
✍ H. Linnartz; T. Motylewski; O. Vaizert; J.P. Maier; A.J. Apponi; M.C. McCarthy; 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 226 KB

Rotational transitions in the X 2 ⌸ ground state of C 6 H and C 6 D have been measured by Fourier transform microwave and millimeter-wave absorption spectroscopy. More than 150 rotational lines in the ground 2 ⌸ 3/2 and 2 ⌸ 1/2 ladders have been observed, allowing an accurate determination of the ro

Ab initio molecular orbital and density
✍ A. M. Mebel; H. L. Lin; S. H. Lin 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 236 KB 👁 2 views

The structure and energetics of the C H и I complex have been studied 6 6 2 1 1.55 eV difference between the vertical and adiabatic excitation energies of 4 AЈ and the dramatic geometry change in the CT state.

Structures and stabilities of C6H3⨥6 iso
✍ Wolfram Koch; Helmut Schwarz 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 279 KB

The ground-state potential energy surface of C6H63-+ was explored by ab initio molecular orbital calculations using the split valence 3-21G basis set. Various isomers were located as minima, the most stable corresponding to the fulvene tricat-.... 0 -1 3+ • • ion (1). The heat of formation of 1 Is e