G a u g e i n v a r i a n c e i s t h e b a s i s o f t h e m o d e r n t h e o r y o f e l e c t r o w e a k a n d s t r o n g i n t e r a c t i o n s ( t h e s o c a l l e d S t a n d a r d M o d e l ) . T h e r o o t s o f g a u g e i n v a r i a n c e g o b a c k t o t h e y e a r 1 8 2 0 w h e n e l e c t r o m a g n e t i s m w a s d i s c o v e r e d a n d t h e f i r s t e l e c t r o d...

Amide-iminol tautomerism was studied for ionized oxamic acid (OA+•) in the gas phase using theDFT method with the UB3LYP functional and various basis sets {6-31++G(d,p), 6-311+G(d,p), and augcc-pVDZ}. Among twenty tautomers-rotamers possible for OA+•, eleven isomers were found to bethermodynamically stable. Similarly as for the neutral molecule, ionization (OA → OA+• + e) favors theamidization ...

The effects of halogens; fluorine, chlorine and bromine, on the stability and multiplicity of phenylcarbenes / silylenes/ germylenes structures are compared and contrasted at B3LYP/6-311++G**//B3LYP/6-31+G* level. The singlet-triplet energy gaps, ΔES-T , values for all the above speciesincrease through fluorinated up, ΔES-Ts and ΔEHOMO–LUMOs support the stability of the singlet statesinspite of...

s Fluoride 45(3 Pt 2)311–316 July-September 2012 Abstracts 311 311

Keto-enol tautomerism was investigated for ionized pyruvic acid using the DFT(B3LYP) method and the larger basis sets [6-31++G(d,p), 6-311++G(3df, 3pd) and aug-cc-pVDZ]. Change of the tautomeric preference was observed when going from the neutral to ionized tautomeric mixture. Ionization favors the enolization process (ketoenol) of pyruvic acid, whereas the ketonization (ketoenol) is preferred ...

The electronic spectrum of tetrathiafulvalene (TTF) oriented in a polyethylene film is characterized experimentally using synchrotron radiation linear dichroism from the near-UV to vacuum-UV region 56,500 cm–1 (177 nm). non-planar TTF molecule shown have transitions significant intensity polarized along all three molecular symmetry axes. A procedure for processing dichroic data obtain partial a...