Use of Electronic Stress Tensor Density and Energy Density in Chemistry

Kazuhide Ichikawa; Hiroo Nozaki; Akitomo Tachibana

doi:10.4028/www.scientific.net/MSF.783-786.2207

Paper Titles

Martensite Spread: Analytical Modeling and Computer Simulation
p.2182

Discovery of New Materials and Heat Treatments: Accelerated Metallurgy and the Case of Ferrous and Magnesium Alloys
p.2188

Simulation of Inhomogeneous Materials Evolution in Hot Rolling Using a Layer Model
p.2194

Modeling of Hydrogen Diffusion in Piled Slabs
p.2201

Use of Electronic Stress Tensor Density and Energy Density in Chemistry
p.2207

Limitations of ICME and ICMS due to Variability – Alternative Strategies for Alloy Design
p.2213

Microstructure Evolution and Precipitation Modeling in Ni-Based Alloy C-263
p.2219

Hybrid Modelling Approach for Investigating the Thermal Contact during Solid State Joining
p.2225

Solidification of Immiscible Alloys and Convective Effect
p.2231

HomeMaterials Science ForumMaterials Science Forum Vols. 783-786Use of Electronic Stress Tensor Density and Energy...

Use of Electronic Stress Tensor Density and Energy Density in Chemistry

Abstract:

The concepts of electronic stress tensor density and energy density give new viewpoints for conventional ideas in chemistry. In this paper, we introduce the electronic stress tensor and energy density and other related quantities such as tension density and kinetic energy density, which are based on quantum field theory, and show their connection to the concepts in chemistry. The topics are: (i) zero surface of the electronic kinetic energy density and size of atoms, (ii) separatrix of the tension field as a boundary surface of atoms in a molecule, (iii) interpretation of energy density based bond order as directional derivative of a total energy of a molecule regarding the bond direction, and (iv) eigenvalues of the stress tensor as tools to classify types of chemical bond.

You might also be interested in these eBooks

View Preview

Info:

Periodical:

Materials Science Forum (Volumes 783-786)

Pages:

2207-2212

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.783-786.2207

Citation:

Cite this paper

Online since:

May 2014

Authors:

Kazuhide Ichikawa, Hiroo Nozaki, Akitomo Tachibana*

Keywords:

Bond Order, Energy Density, Kinetic Energy Density, Rigged QED, Stress Tensor Density

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

Citation:

* - Corresponding Author

References

[1] A. Tachibana, Field Energy Density In Chemical Reaction Systems. In Fundamental World of Quantum Chemistry, A Tribute to the Memory of Per-Olov Löwdin, E. J. Brändas and E. S. Kryachko Eds., Kluwer Academic Publishers, Dordrecht (2003).

DOI: 10.1007/978-94-010-0113-7

Google Scholar

[2] A. Tachibana, J. Mol. Struct. (THEOCHEM), 943, 138 (2010).

Google Scholar

[3] A. Tachibana, J. Chem. Phys. 115, 3497 (2001).

Google Scholar

[4] A. Tachibana, Electronic Stress with Spin Vorticity. In Concepts and Methods in Modern Theoretical Chemistry, S. K. Ghosh and P. K. Chattaraj Eds., CRC Press, Florida (2013), pp.235-251.

Google Scholar

[5] P. Szarek and A. Tachibana, J. Mol. Model. 13, 651 (2007).

Google Scholar

[6] Gaussian 09, Revision C. 1, M. J. Frisch, et al., Gaussian, Inc., Wallingford CT, (2009).

Google Scholar

[7] QEDynamics, M. Senami, K. Ichikawa and A. Tachibana, http: /www. tachibana. kues. kyoto-u. ac. jp/qed/index. html.

Google Scholar

[8] P. Szarek, Y. Sueda and A. Tachibana, J. Chem. Phys. 129, 094102 (2008).

Google Scholar

[9] P. Szarek, K. Urakami, C. Zhou, H. Cheng and A. Tachibana, J. Chem. Phys. 130, 084111 (2009).

Google Scholar

[10] K. Ichikawa, A. Wagatsuma, P. Szarek, C. Zhou, H. Cheng and A. Tachibana, Theor. Chem. Acc. 130, 531 (2011).

DOI: 10.1007/s00214-011-1044-3

Google Scholar

[11] K. Ichikawa, H. Nozaki, N. Komazawa and A. Tachibana, AIP Advances 2, 042195 (2012).

Google Scholar

[12] A. Tachibana, Int. J. Quantum Chem. 100, 981 (2004).

Google Scholar