Dynamical charge transfer through hydrogen bonds: Hartree–Fock calculations of vibrational properties of formic acid monomer and cyclic dimer

1977 ◽  
Vol 66 (8) ◽  
pp. 3376-3386 ◽  
Author(s):  
Paola Bosi ◽  
Giuseppe Zerbi ◽  
Enrico Clementi
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Formic Acid ◽  
Cyclic Dimer ◽  
Vibrational Properties ◽  
Hartree Fock ◽  
Dynamical Charge

Study of charge transfer in FeTi

1983 ◽  
Vol 41 ◽  
pp. 296-297
Author(s):  
J. Taft∅
Keyword(s):  
Charge Transfer ◽  
Charge Distribution ◽  
Electron Scattering ◽  
Periodic System ◽  
Electron Distribution ◽  
Scattering Amplitude ◽  
Transition Elements ◽  
Hartree Fock ◽  
Cscl Structure ◽  
The Right

It is well known that for reflections corresponding to large interplanar spacings (i.e., sin θ/λ small), the electron scattering amplitude, f, is sensitive to the ionicity and to the charge distribution around the atoms. We have used this in order to obtain information about the charge distribution in FeTi, which is a candidate for storage of hydrogen. Our goal is to study the changes in electron distribution in the presence of hydrogen, and also the ionicity of hydrogen in metals, but so far our study has been limited to pure FeTi. FeTi has the CsCl structure and thus Fe and Ti scatter with a phase difference of π into the 100-ref lections. Because Fe (Z = 26) is higher in the periodic system than Ti (Z = 22), an immediate “guess” would be that Fe has a larger scattering amplitude than Ti. However, relativistic Hartree-Fock calculations show that the opposite is the case for the 100-reflection. An explanation for this may be sought in the stronger localization of the d-electrons of the first row transition elements when moving to the right in the periodic table. The tabulated difference between fTi (100) and ffe (100) is small, however, and based on the values of the scattering amplitude for isolated atoms, the kinematical intensity of the 100-reflection is only 5.10-4 of the intensity of the 200-reflection.

THE JET-COOLED HIGH-RESOLUTION IR SPECTRUM OF FORMIC ACID CYCLIC DIMER

2017 ◽  
Author(s):  
Manuel Goubet ◽  
Robert Georges ◽  
P. Roy ◽  
Atef Jabri ◽  
Pascale Soulard ◽  
...  
Keyword(s):  
High Resolution ◽  
Formic Acid ◽  
Ir Spectrum ◽  
Cyclic Dimer

scholarly journals Tight-binding investigation of the structural and vibrational properties of graphene–single wall carbon nanotube junctions

2021 ◽  
Author(s):  
Juhi Srivastava ◽  
Anshu Gaur
Keyword(s):  
Charge Transfer ◽  
Carbon Nanotube ◽  
Phonon Mode ◽  
Tight Binding ◽  
Hybrid Nanostructures ◽  
Structural Deformation ◽  
Vibrational Properties ◽  
Single Wall Carbon Nanotube ◽  
Single Wall Carbon ◽  
Carbon Nanotube Junctions

The phonon mode frequencies of SWNT and SLG in hybrid nanostructures are sensitive to various interactions, such as vdW forces, structural deformation and/or charge transfer between SWNT and SLG.

New Polaronic-Type Excitons in Ferroelectric Oxides: INDO-Calculations and Experimental Manifestation

2001 ◽  
Vol 677 ◽  
Author(s):  
Valentin S. Vikhnin ◽  
Roberts I. Eglitis ◽  
Eugene A. Kotomin ◽  
Siegmar Kapphan ◽  
Gunnar Borstel
Keyword(s):  
Charge Transfer ◽  
Theoretical Knowledge ◽  
Strongly Correlated ◽  
Hartree Fock ◽  
Indo Calculations ◽  
Photoluminescence Studies ◽  
Ferroelectric Oxides ◽  
New Phase

ABSTRACTThe current experimental and theoretical knowledge of new polaronic-type excitons in ferroelectric oxides – charge transfer vibronic excitons (CTVE) – is discussed. It is shown that Hartree-Fock-type INDO calculations as well as photoluminescence studies in ferroelectric oxygen-octahedral perovskites confirm the CTVE-concept. Single CTVE as well as a new phase of strongly correlated CTVEs are analysed.

Cooperative vibrational properties of hydrogen bonds in Watson–Crick DNA base pairs

2017 ◽  
Vol 41 (20) ◽  
pp. 12104-12109 ◽  
Author(s):  
Yulei Shi ◽  
Wanrun Jiang ◽  
Zhiyuan Zhang ◽  
Zhigang Wang
Keyword(s):  
Hydrogen Bonds ◽  
Vibrational Properties ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs

For the AT pair, Symst and Strech peaks further shift toward the red, giving the H-bonds an amplified effect (orange arrows).

scholarly journals Two New Polyiodides in the 4,4´-Bipyridinium Diiodide/Iodine System

2012 ◽  
Vol 67 (1) ◽  
pp. 5-10
Author(s):  
Guido J. Reiss ◽  
Martin van Megen
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Complex I ◽  
The Other ◽  
Cyclic Dimer ◽  
Water Molecules ◽  
Spectroscopic Methods ◽  
Halogen Bonds ◽  
One Dimensional ◽  
Hydroiodic Acid

The reaction of bipyridine with hydroiodic acid in the presence of iodine gave two new polyiodide-containing salts best described as 4,4´-bipyridinium bis(triiodide), C10H10N2[I3]2, 1, and bis(4,4´-bipyridinium) diiodide bis(triiodide) tris(diiodine) solvate dihydrate, (C10H10N2)2I2[I3]2 · 3 I2 ·2H2O, 2. Both compounds have been structurally characterized by crystallographic and spectroscopic methods (Raman and IR). Compound 1 is composed of I3 − anions forming one-dimensional polymers connected by interionic halogen bonds. These chains run along [101] with one crystallographically independent triiodide anion aligned and the other triiodide anion perpendicular to the chain direction. There are no classical hydrogen bonds present in 1. The structure of 2 consists of a complex I144− anion, 4,4´-bipyridinium dications and hydrogen-bonded water molecules in the ratio of 1 : 2 : 2. The I144− polyiodide anion is best described as an adduct of two iodide and two triiodide anions and three diiodine molecules. Two 4,4´-bipyridinium cations and two water molecules form a cyclic dimer through N-H· · ·O hydrogen bonds. Only weak hydrogen bonding is found between these cyclic dimers and the polyiodide anions.

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