Advertisement

Topics

CASSCF/CASPT2 and TD-DFT Study of Valence and Rydberg Electronic Transitions in Fluorene, Carbazole, Dibenzofuran, and Dibenzothiophene.

Summary of "CASSCF/CASPT2 and TD-DFT Study of Valence and Rydberg Electronic Transitions in Fluorene, Carbazole, Dibenzofuran, and Dibenzothiophene."

A combination of multireference CASSCF/CASPT2 and time-dependent DFT (TD-B3P86) theoretical treatments was employed to test their predictions against recently proposed assignments of the vacuum-UV spectra of fluorene and its three heteroanalogues-dibenzofuran, carbazole, and dibenzothiophene-up to the ionization threshold. For the low-lying transitions, the theoretically based assignments are generally not problematic because of the well-resolved bands, although, even in this region, the two methods yield some opposing predictions. Further on toward the vacuum region, the assignments prove increasingly challenging because of predicted crowding of transitions, many of which exhibit significant intensity. Some of the transitions in this region and beyond-toward the ionization thresholds-are thus necessarily assigned only tentatively. Overall, the two methods are frequently found to complement each other well, and equivalent transitions usually appear as bracketed from the high- (CASPT2) and low- (TD-B3P86) energy sides.

Affiliation

Department of Physical Chemistry, Ruđer Bošković Institute, Bijenička cesta 54, P.O. Box 180, HR-10002, Zagreb, Republic of Croatia.

Journal Details

This article was published in the following journal.

Name: The journal of physical chemistry. A
ISSN: 1520-5215
Pages: 4840-4850

Links

DeepDyve research library

PubMed Articles [22592 Associated PubMed Articles listed on BioPortfolio]

Toluene Valence and Rydberg Excitations as Studied by ab initio Calculations and Vacuum Ultraviolet (VUV) Synchrotron Radiation.

The electronic spectroscopy of isolated toluene in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 4.0-10.8 eV energy-range, with absolute cross-section m...

Probing the Dynamics of Rydberg and Valence States of Molecular Nitrogen with Attosecond Transient Absorption Spectroscopy.

An attosecond pulse is used to create a wavepacket in molecular nitrogen composed of multiple bound and autoionizing electronic states of Rydberg and valence character between 12 eV and 16.7 eV. A tim...

Hybridization of Rydberg Electron Orbitals by Molecule Formation.

The formation of ultralong-range Rydberg molecules is a result of the attractive interaction between a Rydberg electron and a polarizable ground-state atom in an ultracold gas. In the nondegenerate ca...

Electronic Excitation Energies in Dimers between Radical Ions Presenting Long, Multicenter Bonding.

The formation of long, multicenter dimers between radical ions is usually monitored through UV-vis spectroscopy given the characteristic low-energy absorption band that they exhibit, not observed for ...

Dipolar Dephasing of Rydberg D-State Polaritons.

We experimentally study the effects of the anisotropic Rydberg interaction on D-state Rydberg polaritons slowly propagating through a cold atomic sample. We observe the interaction-induced dephasing o...

Clinical Trials [433 Associated Clinical Trials listed on BioPortfolio]

Using Health Information Technology (HIT) to Improve Transitions of Complex Elderly Patients From Skilled Nursing Facility (SNF) to Home

The incidence of drug-induced injury is high in the ambulatory geriatric population, especially for elders with complex healthcare needs during high risk transitions to the ambulatory sett...

Effects of Electronic Cigarette Use on the Lungs

This randomized pilot clinical trial studies the effects of electronic cigarettes on the lungs. Studying the effects of electronic cigarettes on the lungs may provide the Food and Drug Adm...

In-hospital Cardiac Arrest - Dynamics and State Transitions

The purpose of this study is to analyse transitions in cardiac rhythm and hemodynamic variables during resuscitation of patients with in-hospital cardiac arrest.

Study of the Immediate Cardiovascular Effects of Electronic Cigarette in Subjects With Cardiovascular Disease

Justification Smoking is a major factor for mortality and cardiovascular morbidity. The electronic cigarette, sometimes presented as smoking cessation "classic" is expanding but its safety...

Comparison of Pharmacokinetic Parameters Between Adopters of Electronic Cigarettes and a Historical Sample of Combustible Cigarette Smokers

This study assesses the nicotine pharmacokinetic (PK) parameters in adopters of electronic cigarettes following a 12-hour tobacco and nicotine abstinence. The PK results of this study will...

Medical and Biotech [MESH] Definitions

The study of systems, particularly electronic systems, which function after the manner of, in a manner characteristic of, or resembling living systems. Also, the science of applying biological techniques and principles to the design of electronic systems.

Electronic devices that increase the magnitude of a signal's power level or current.

The study of religion and religious belief, or a particular system or school of religious beliefs and teachings (from online Cambridge Dictionary of American English, 2000 and WordNet: An Electronic Lexical Database, 1997)

Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures.

Discarded electronic devices containing valuable and sometimes hazardous materials such as LEAD, NICKEL, CADMIUM, and MERCURY. (from http://www.epa.gov/osw/conserve/materials/ecycling/faq.htm#impact accessed 4/25/2010)

Quick Search
Advertisement
 


DeepDyve research library

Searches Linking to this Article