Chemical Dynamics in Condensed Phases. Relaxation, Transfer and Reactions in Condensed Matter Molecular Systems. By Abraham Nitzan.

ChemPhysChem ◽  
2007 ◽  
Vol 8 (8) ◽  
pp. 1250-1252 ◽  
Author(s):  
Alexei Kornyshev
Keyword(s):  
Condensed Matter ◽  
Condensed Phases ◽  
Chemical Dynamics ◽  
Molecular Systems ◽  
Relaxation Transfer

Chemical Dynamics in Condensed Phases

2006 ◽  
Author(s):  
Abraham Nitzan
Keyword(s):  
Complex Systems ◽  
Condensed Phase ◽  
Quantum Dynamics ◽  
Vibrational Energy ◽  
Molecular Spectroscopy ◽  
Quantum Evolution ◽  
Condensed Phases ◽  
Solvation Dynamics ◽  
Chemical Dynamics ◽  
Molecular Systems

This text provides a uniform and consistent approach to diversified problems encountered in the study of dynamical processes in condensed phase molecular systems. Given the broad interdisciplinary aspect of this subject, the book focuses on three themes: coverage of needed background material, in-depth introduction of methodologies, and analysis of several key applications. The uniform approach and common language used in all discussions help to develop general understanding and insight on condensed phases chemical dynamics. The applications discussed are among the most fundamental processes that underlie physical, chemical and biological phenomena in complex systems. The first part of the book starts with a general review of basic mathematical and physical methods (Chapter 1) and a few introductory chapters on quantum dynamics (Chapter 2), interaction of radiation and matter (Chapter 3) and basic properties of solids (chapter 4) and liquids (Chapter 5). In the second part the text embarks on a broad coverage of the main methodological approaches. The central role of classical and quantum time correlation functions is emphasized in Chapter 6. The presentation of dynamical phenomena in complex systems as stochastic processes is discussed in Chapters 7 and 8. The basic theory of quantum relaxation phenomena is developed in Chapter 9, and carried on in Chapter 10 which introduces the density operator, its quantum evolution in Liouville space, and the concept of reduced equation of motions. The methodological part concludes with a discussion of linear response theory in Chapter 11, and of the spin-boson model in chapter 12. The third part of the book applies the methodologies introduced earlier to several fundamental processes that underlie much of the dynamical behaviour of condensed phase molecular systems. Vibrational relaxation and vibrational energy transfer (Chapter 13), Barrier crossing and diffusion controlled reactions (Chapter 14), solvation dynamics (Chapter 15), electron transfer in bulk solvents (Chapter 16) and at electrodes/electrolyte and metal/molecule/metal junctions (Chapter 17), and several processes pertaining to molecular spectroscopy in condensed phases (Chapter 18) are the main subjects discussed in this part.

Femtosecond Chemical Dynamics in Condensed Phases

2007 ◽  
pp. 141-184 ◽  
Author(s):  
G. R. Fleming ◽  
T. Joo ◽  
M. Cho
Keyword(s):  
Condensed Phases ◽  
Chemical Dynamics

To the question about the necessity of descriptive geometry and graphics teaching for chemists and chemistry technologists

10.12737/776 ◽  
2013 ◽  
Vol 1 (2) ◽  
pp. 6-7 ◽  
Author(s):  
Ищенко ◽  
A. Ishchenko
Keyword(s):  
Conformational Analysis ◽  
Educational Program ◽  
Conformational Transitions ◽  
Interaction Process ◽  
Descriptive Geometry ◽  
Chemical Science ◽  
Spatial Thinking ◽  
Chemical Dynamics ◽  
Scientific Creativity ◽  
Molecular Systems

The vital necessity of descriptive geometry and graphic study by students which are training in the specialties of chemist and chemistry technologist is shown. It is concluded that any engineering and scientific creativity in modern chemistry as the science of materials, structural chemistry and chemical dynamics of molecular systems’ interaction process is impossible without the foundations of descriptive geometry, which forms and develops the human spatial thinking. The discovery of conformational transitions in molecules and, in the future, conformational analysis, has predetermined the broad use of descriptive geometry methods in the chemical science. The modern chemistry’s state analysis is leading to conclusion that at present time the descriptive geometry is needed in the educational program of modern chemist and chemistry technologist.

A First-Principles Study of Phase Transition of Octahydro-1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine (HMX) under Static Compression

2016 ◽  
Vol 258 ◽  
pp. 33-36
Author(s):  
Lei Zhang ◽  
Sheng Li Jiang ◽  
Jun Chen
Keyword(s):  
Phase Transition ◽  
First Principles ◽  
Condensed Matter ◽  
Interaction Energies ◽  
Static Compression ◽  
Molecular Systems ◽  
Β Phase ◽  
Equation Of States ◽  
Structure Of Molecules ◽  
Δ Phase

The issue of HMX phase transition under hydrostatic compression is not clear and experiments show conflicting results. Effective solution via first-principles simulation is challenged by difficulty of accurate prediction of Van der Waals interaction, which exists ubiquitously and is crucial for determining the structure of molecules and condensed matter. We have contributed to this by constructing a set of pseudopotentials and pseudoatomic orbital basis, specialized for molecular systems with C/H/N/O elements. The reliability of the method is verified from the interaction energies of 45 complexes (comparing to the results of coupled cluster with singles and doubles (Triple) (CCSD)(T)) and the crystalline structures of 7 typical explosives (comparing to experiments). Using this method, we complete the phase diagram of HMX under static compression up to 50 GPa. We make it clear that no β→δ/ε→δ phase transition occurs at 27 GPa, which has long been a hot debate in experiments. A possible γ→β phase transition is found at around 2.10 GPa in the environment of vapour. We have also predicted the equation of states for α-, δ-, and γ-HMX, which are experimentally absent.

Chemical Dynamics in Condensed Phases

2007 ◽  
Vol 126 (6) ◽  
pp. 1287-1289
Author(s):  
Irwin Oppenheim
Keyword(s):  
Condensed Phases ◽  
Chemical Dynamics

Inelastic scattering at surfaces and interfaces

1986 ◽  
Vol 44 ◽  
pp. 392-393
Author(s):  
R. H. Ritchie ◽  
A. Howie
Keyword(s):  
Inelastic Scattering ◽  
Surface Properties ◽  
Correlation Energy ◽  
Condensed Matter ◽  
Charged Particles ◽  
Condensed Matter Physics ◽  
Optical Phonons ◽  
Exchange Correlation ◽  
Surfaces And Interfaces ◽  
Inelastic Interactions

An important part of condensed matter physics in recent years has involved detailed study of inelastic interactions between swift electrons and condensed matter surfaces. Here we will review some aspects of such interactions.Surface excitations have long been recognized as dominant in determining the exchange-correlation energy of charged particles outside the surface. Properties of surface and bulk polaritons, plasmons and optical phonons in plane-bounded and spherical systems will be discussed from the viewpoint of semiclassical and quantal dielectric theory. Plasmons at interfaces between dissimilar dielectrics and in superlattice configurations will also be considered.

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