Electronic spectroscopy of the C(2) molecule is investigated in Ar, Kr, and Xe matrixes in the 150-500 nm range. In the Ar matrix, the D ((1)Sigma(u)(+)) <-- ((1)Sigma(g)(+)) Mulliken band near 240 nm is the sole absorption in the UV range, whereas in the Kr matrix additional bands in the 188-209 nm range are assigned to the Kr(n)()(+)C(2)(-) <-- Kr(n)()C(2) charge-transfer absorptions. Because...

In April of 1950, at the Detroit ACS meeting, a group of chemists and physicists fell into a discussion of the inadequacies of valence theory, and what might be done to improve it. The need felt most acutely was a reliable table of the difficult integrals which inevitably turn up in valence calculations. Everyone agreed that a conference on such integrals would be desirable, both to find out wh...

Comprehensive studies of the molecular and electronic structures, vibrational frequencies, and infrared and Raman intensities of the aniline radical cation, C6H5NH2 1 have been performed by using the unrestricted density functional ~UB3LYP! and second-order Møller–Plesset ~UMP2! methods with the extended 6-31111G~df,pd! basis set. For comparison, analogous calculations were carried out for the ...

Background and study aims  Endoscopic biliary intervention (BI) is often difficult to perform in patients with prior bariatric surgery (BRS). We sought to analyze outcomes of patients with prior BRS undergoing endoscopic and non-endoscopic BI. Patients and methods  The Nationwide Inpatient Sample (2007 - 2011) was reviewed to identify all adult inpatients (≥ 18 years) with a history of BRS un...

A defining moment in President Bill Clinton’s presidency came when he argued that his entanglement with an intern hinged on the definition of the word “is.” Likewise, President Barack Obama’s administration is now taking considerable heat for attempting to redefine the word “gone.” That’s the word that Obama aide (and former Clinton official) Carol Browner used when describing what has happened...

... American policy makers are increasingly considering the use of charges and fees on road users to reduce traffi c in heavily congested urban areas. Congestion costs are emerging as one of the most important challenges faced by metropolitan planners and transport authorities in developed economies. In the United States, these costs were as high as $78 billion in 2005 and are growing as a resu...

In the current investigation, the molecular structure of the anticonvulsant agent (2E)-2-[3-(1H-imidazol-1-yl)-1-phenylpropylidene]-N-phenylhydrazinecarboxamide ((2E)-HIPC) was theoretically modelled using ab initio Hartree-Fock (HF) and density functional theory (DFT/B3LYP) calculations. The Fourier transform (FT) infrared and FT-Raman spectra of (2E)-HIPC were also recorded, and the observed ...

The population analysis of the hydrogen bond atoms was analyzed within the different basis sets for model molecular systems for the ground and low-lying excited electronic states. The Mulliken, Lőwdin and Hirshfeld methods were used in our investigations. It has been shown that normally the proton is transferred, however, in some excited electronic states the hydrogen atom displacement might be...

BACKGROUND A large measles outbreak occurred in Italy in 2002-2003. This study evaluates the health burden and economic impact of measles-related hospitalizations in Italy during the specified period. METHODS Hospital discharge abstract data for measles hospitalizations in Italy during 2002-2003 were analysed to obtain information regarding number and rates of measles hospitalizations by geog...