𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone

✍ Scribed by Kenneth B. Wiberg; R.Eric Stratmann; Michael J. Frisch


Book ID
108312639
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
59 KB
Volume
297
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Excited states of OsO4: A comprehensive
✍ Yong Zhang; Wenhua Xu; Qiming Sun; Wenli Zou; Wenjian Liu 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 234 KB

## Abstract A large number of scalar as well as spinor excited states of OsO~4~, in the experimentally accessible energy range of 3–11 eV, have been captured by time‐dependent relativistic density functional linear response theory based on an exact two‐component Hamiltonian resulting from the symme

Application of the dressed time-dependen
✍ Grzegorz Mazur; Radosław Włodarczyk 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 94 KB

## Abstract Dressed Time‐Dependent Density Functional Theory (Maitra et al., J Chem Phys 2004, 120, 5932) is applied to selected linear polyenes. Limits of validity of the approximation are briefly discussed. The implementation strategy is described. Results for the 2^1^__B__~__u__~ and 2^1^__A__~_

Excited-state potential energy curves fr
✍ Mark E. Casida; Kim C. Casida; Dennis R. Salahub 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 314 KB 👁 2 views

This work reports the first density-functional theory DFT treatment of excited-state potential energy surfaces exhibiting avoided crossings. Time-dependent Ž . DFT TD-DFT results, using a recently proposed asymptotically corrected local density approximation functional, are compared with multirefere