Density Functional calculations for some hydrogen-bonded systems. Influence of a dielectric surrounding

We present Density Functional calculations for hydrogen-bonded systems with small, medium, and large association energies, in a vacuum and in a dielectric environment. The results are in reasonably good agreement with accurate ab initio results and available experimental data. They confirm that DFT is very promising for modeling liquid state properties. Keywords: hydrogen bond, Density Functional, cooperative effect, liquid state.

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THEORETICAL STUDY OF HYDROGEN BONDED CLUSTERS OF AMMONIA AND FULMINIC ACID

Journal of Theoretical and Computational Chemistry ◽

10.1142/s021963360800368x ◽

2008 ◽

Vol 07 (02) ◽

pp. 277-286 ◽

Cited By ~ 2

Author(s):

ABEDIEN ZABARDASTI ◽

SAEID AMANI ◽

MARYAM SALEHNASSAJ ◽

ALI H. KIANFARD

Keyword(s):

Ab Initio ◽

Density Functional Calculations ◽

Cluster Size ◽

Density Functional ◽

Theoretical Study ◽

Cooperative Effect ◽

Stabilization Energy ◽

Topological Parameters ◽

Hydrogen Bonded

Ab initio and density functional calculations are used to analyze the interaction between a molecule of fulminic acid with one, two, three, and four molecules of ammonia along with a 2:2 complex at B3LYP/6-311++G(d, p) and MP2/6-311++G(d, p) computational levels. Cooperative effect (CE) in terms of stabilization energy of clusters is calculated and discussed as well. For the studied clusters, the CE is increased with increasing cluster size. Red shifts of H – C stretching frequency for complexes involving HCNO as H -donor are predicted. Atom in molecules is used to analyze the cooperative effect on topological parameters.

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Accurate Density Functional Calculations of Core Electron Binding Energies on Hydrogen-Bonded Systems

The Journal of Physical Chemistry A ◽

10.1021/jp0100194 ◽

2001 ◽

Vol 105 (31) ◽

pp. 7364-7370 ◽

Cited By ~ 28

Author(s):

Philippe Aplincourt ◽

Christophe Bureau ◽

Jean-Luc Anthoine ◽

Delano P. Chong

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Binding Energies ◽

Core Electron ◽

Hydrogen Bonded Systems ◽

Electron Binding Energies ◽

Electron Binding ◽

Hydrogen Bonded

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THEORETICAL STUDY OF HYDROGEN BONDED CLUSTERS OF WATER AND ISOFULMINIC ACID

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633609004745 ◽

2009 ◽

Vol 08 (03) ◽

pp. 333-345 ◽

Cited By ~ 1

Author(s):

ABEDIEN ZABARDASTI ◽

ALI KAKANEJADIFARD ◽

MARYAM SALEHNASSAJ

Keyword(s):

Molecular Structure ◽

Hydrogen Bond ◽

Ab Initio ◽

Density Functional Calculations ◽

Density Functional ◽

Theoretical Study ◽

Cooperative Effect ◽

Topological Parameters ◽

Hydrogen Bonded

Ab initio and density functional calculations are used to analyze the interaction between a molecule of isofulminic acid with 1–4 molecules of water at B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) computational levels. Cooperative effect (CE) is increased with increasing size of studied clusters. Red shifts of H – O stretching frequency for complexes involving HONC as H -donor are predicted. Atom in molecules is used to analyse CE on topological parameters. Effect of molecular structure on hydrogen bond (HB) formation could be deduced from comparison of HONC – H 2 O and HCNO – H 2 O clusters, former system have more stable HB clusters.

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Gaussian density functional calculations on hydrogen-bonded systems

Journal of the American Chemical Society ◽

10.1021/ja00037a055 ◽

1992 ◽

Vol 114 (11) ◽

pp. 4391-4400 ◽

Cited By ~ 315

Author(s):

Fiona Sim ◽

Alain St. Amant ◽

Imre Papai ◽

Dennis R. Salahub

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Gaussian Density ◽

Hydrogen Bonded Systems ◽

Hydrogen Bonded

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CAN SEMIEMPIRICAL QUANTUM MODELS CALCULATE THE BINDING ENERGY OF HYDROGEN BONDING FOR BIOLOGICAL SYSTEMS?

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633609005015 ◽

2009 ◽

Vol 08 (04) ◽

pp. 691-711 ◽

Cited By ~ 8

Author(s):

FENG FENG ◽

HUAN WANG ◽

WEI-HAI FANG ◽

JIAN-GUO YU

Keyword(s):

Hydrogen Bonding ◽

Amino Acid ◽

Amino Acid Residue ◽

Density Functional ◽

Biological Systems ◽

Binding Energies ◽

Semiempirical Model ◽

Hydrogen Bonded Systems ◽

High Level ◽

Hydrogen Bonded

A modified semiempirical model named RM1BH, which is based on RM1 parameterizations, is proposed to simulate varied biological hydrogen-bonded systems. The RM1BH is formulated by adding Gaussian functions to the core–core repulsion items in original RM1 formula to reproduce the binding energies of hydrogen bonding of experimental and high-level computational results. In the parameterizations of our new model, 35 base-pair dimers, 18 amino acid residue dimers, 14 dimers between a base and an amino acid residue, and 20 other multimers were included. The results performed with RM1BH were compared with experimental values and the benchmark density-functional (B3LYP/6-31G**/BSSE) and Möller–Plesset perturbation (MP2/6-31G**/BSSE) calculations on various biological hydrogen-bonded systems. It was demonstrated that RM1BH model outperforms the PM3 and RM1 models in the calculations of the binding energies of biological hydrogen-bonded systems by very close agreement with the values of both high-level calculations and experiments. These results provide insight into the ideas, methods, and views of semiempirical modifications to investigate the weak interactions of biological systems.

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Anisotropic intermolecular interactions in van der Waals and hydrogen-bonded complexes: What can we get from density functional calculations?

The Journal of Chemical Physics ◽

10.1063/1.480161 ◽

1999 ◽

Vol 111 (17) ◽

pp. 7727-7735 ◽

Cited By ~ 69

Author(s):

Anne Milet ◽

Tatiana Korona ◽

Robert Moszynski ◽

Elise Kochanski

Keyword(s):

Intermolecular Interactions ◽

Density Functional Calculations ◽

Density Functional ◽

Van Der Waals ◽

Bonded Complexes ◽

Hydrogen Bonded

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First-Principles Calculations of the Structural, Electronic, Optical and Mechanical Properties of CdS, CdSe and CdTe

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.665.302 ◽

2013 ◽

Vol 665 ◽

pp. 302-306 ◽

Cited By ~ 1

Author(s):

Sheetal Sharma ◽

Ajay Singh Verma

Keyword(s):

Experimental Data ◽

Density Functional ◽

Full Potential ◽

Generalized Gradient ◽

Pressure Derivative ◽

Functional Theory ◽

Augmented Plane Wave ◽

Zinc Blende ◽

Optical And Mechanical Properties ◽

Good Agreement

The structural, electronic, optical and elastic properties of zinc-blende compounds (CdX, X = S, Se and Te), were studied using full-potential augmented plane wave plus local orbitals method (FP-LAPW+ lo) within density functional theory, using generalized gradient approximation (GGA). Geometrical optimization of the unit cell (lattice constant, bulk modulus and its pressure derivative) is in good agreement with experimental data. Results for band structures, density of states, and elastic constants (C11, C12 and C44) are presented. We also report our results on optical properties like the complex dielectric functions and the refractive index (n) of these compounds. Our results are in reasonable agreement with the available theoretical and experimental data.

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Thermodynamics of Stable and Metastable Cu-O-H Compounds

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.172-174.973 ◽

2011 ◽

Vol 172-174 ◽

pp. 973-978 ◽

Cited By ~ 7

Author(s):

Pavel A. Korzhavyi ◽

Inna Soroka ◽

Mats Boman ◽

Börje Johansson

Keyword(s):

Experimental Data ◽

Perturbation Theory ◽

Physical Properties ◽

Density Functional ◽

Metastable Phase ◽

Experimental Studies ◽

Ambient Conditions ◽

Phonon Spectra ◽

Density Functional Perturbation Theory ◽

Good Agreement

We apply density functional perturbation theory together with experimental studies in order to investigate the structure and physical properties of possible stable and metastable copper(I) compounds with oxygen and hydrogen. Copper(I) hydride, CuH, is found to be a metastable phase which decomposes at ambient conditions and exhibiting a semiconducting gap in the electronic spectrum. The calculated structure and phonon spectra are found to be in good agreement with experimental data. The phonon spectra of a novel metastable phase, copper(I) hydroxide, are also determined.

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Anisotropically Nanostructured Silicon: A First-Principle Approach.

MRS Proceedings ◽

10.1557/proc-832-f10.8 ◽

2004 ◽

Vol 832 ◽

Author(s):

Yuri Bonder ◽

Chumin Wang

Keyword(s):

Experimental Data ◽

Density Functional ◽

First Principle ◽

Hydrogen Atoms ◽

Functional Theory ◽

Nanostructured Silicon ◽

Plane Anisotropy ◽

The Density Functional Theory ◽

The Difference ◽

Good Agreement

ABSTRACTOptical properties of birefringent porous-silicon layers are studied within the density functional theory. Starting from a (110)-oriented supercell of 32 silicon atoms, columns of atoms in directions [100] and [010] are removed and the dangling bonds are saturated with hydrogen atoms. The results show an in-plane anisotropy in the dielectric function and in the refractive index (n). The difference Δn defined as n[110] -n[001] is compared with experimental data and a good agreement is observed. Also, the possibility in determining the morphology of pores by using polarized lights is analyzed.

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