Molecules theory

Bigwood R, Gruebele M, Leitner D M and Wolynes P G 1998 The vibrational energy flow transition in organic molecules theory meets experiment Proc. Nati Acad. Sc/. 95 5960... 

The electronic theory provides by these means a description of the influence of substituents upon the distribution of electrons in the ground state of an aromatic molecule as it changes the situation in benzene. It then assumes that an electrophile will react preferentially at positions which are relatively enriched with electrons, providing in this way an isolated molecule theory of reactivity. 

In 1821 Michael Faraday sent Ampere details of his memoir on rotary effects, provoking Ampere to consider why linear conductors tended to follow circular paths. Ampere built a device where a conductor rotated around a permanent magnet, and in 1822 used electric currents to make a bar magnet spin. Ampere spent the years from 1821 to 1825 investigating the relationship between the phenomena and devising a mathematical model, publishing his results in 1827. Ampere described the laws of action of electric currents and presented a mathematical formula for the force between two currents. However, not everyone accepted the electrodynamic molecule theory for the electrodynamic molecule. Faraday felt there was no evidence for Ampere s assumptions and even in France the electrodynamic molecule was viewed with skepticism. It was accepted, however, by Wilhelm Weber and became the basis of his theory of electromagnetism. 

Grant, I.P. (2007) Relativistic Quantum Theory of Atoms and Molecules. Theory and Computation, Springer, New York. 

Cioslowski et al. used fragment similarity indices to compute the degree of similarity between atoms of the same element in different molecules, where the atoms were those derived from Bader s atoms in molecules theory [68,69]. They introduced a novel atomic similarity index for atom A in molecule X and atom B in molecule Y defined as [70]... 

Seel, M., and Domcke, W. (1991), Femtosecond Time-resolved Ionization Spectroscopy of Ultrafast Internal-Conversion Dynamics in Polyatomic Molecules Theory and Computational Studies, J. Chem. Phys. 95,7806. 

M. Alcami, O. Mo and M. Yanez, Modeling Intrinsic Basicities The Use of Electrostatic Potentials and the Atoms-in-Molecules Theory, in Molecular Electrostatic Potentials Concepts and Applications (J. S. Murray and K. Sen, Eds.). Elsevier, Amsterdam 1996. Page 407. 

Schrader, D.M. (1998). Bound states of positrons with atoms and molecules theory. Nuc. Inst. Meth. B 143 209-217. 

Schrader, D.M. and Svetic, R.E. (1982). The interaction of positrons with large atoms and molecules theory. Can. J. Phys. 60 517-542. 

B. O Leary Calculations of Large Organic Molecules Theory and Applications 445... 

R.J. Leroy, G.C. Corey, J.M. Hutson, Predissociation of weak-anisotropy van der Waals molecules—Theory, approximations, and practical predictions, Faraday Discus. 73 (1982) 339. 

J. Kohanoff, Electronic Structure Calculations for Solids and Molecules Theory and Computational Methods, Cambridge, New York, 2006. 

The abundances of deuterated species such as H2D+ compared with their hydrogen analogs can be surprisingly large due to the importance of differences in zero-point vibrational energies at low temperature. According to ion-molecule theory (Sect. 3) H2D+ is formed via the reaction... 

Indeed, use of ion-molecule theory can relate the HOCO+ abundance to that of C02. In a similar vein, the recent laboratory measurement of a submillimeter line of H30+ at 307 GHz by Plummer et al. (1985) should enable astronomers to detect this species and deduce the H20 abundance. Although H20 has a dipole moment, it has few accessible rotational transition frequencies in the millimeter wave region, and these are heavily obscured by the atmospheric water content. Thus it has not been detected under normal excitation conditions. Submillimeter detection of H20 at 557 GHz is an alternative possibility to H30+, but will require airborne or even satellite observations due to atmospheric opacity. 

Balint-Kurti, G.G. and Shapiro, M. (1981). Photofragmentation of triatomic molecules. Theory of angular and state distribution of product fragments, Chem. Phys. 61, 137-155. 

Thus pure MM (MM by itself) can t calculate UV spectra, the shapes and energies of molecular orbitals, and electron distribution and derivative properties of this, like atomic charges, dipole moments, and more arcane molecular features like bond paths (associated with atoms-in-molecules theory, AIM [1]). 

Single-molecule theories originated in early polymer physics work (45) to describe the flow behavior of very dilute polymer solutions, which are free of interpolymer chain effects. Most commonly, the macromolecular chain, capable of viscoelastic response, is represented by the well-known bead-spring model or cartoon, shown in Fig. 3.8(a), which consists of a series of small spheres connected to elastic springs. 

Molecule] Theory ] SCf ] Optimization ] Properties ] Solvation] Output ] Symmetry Use if present i ... 

P. Willett and Y. C. Martin, Designing Bioactive Molecules Theory, Methods and Applications, American Chemical Society, Washington, DC, 1997. 

G. Doggett, The Electronic Structure of Molecules Theory and Application to Inorganic Molecules , Pergamon, Oxford, 1972. 

In this section, we discuss briefly two of the important developments of VB theory that have occurred over the past 10 or 15 years, namely the theory of separated pair functions, and the atoms-in-molecules theory. 

An analysis of the topological characteristics of electron density was performed for the studied Sarin-magnesium oxide complexes following Bader s Atoms in Molecules Theory (AIM).82 This analysis can be used to characterize hydrogen bonding solely from the charge density. There have been formulated several effects... 

Molecule Theory Experiment Pascal s rule (theory)... 

In order to go farther into the Non-Rigid Molecule Theory, let us analyze expression (20) and compare the full and restrictred non-rigid groups. For this purpose, let us consider two border-line cases ... 

For polyatomic molecules, theory based on the equipartition theorem allows one to calculate only limiting values for Cy by either completely ignoring all vibrational contributions or assuming that the vibrational contributions achieve their full classical value. For monatomic gases and all ordinary diatomic molecules (where the vibrational contribution is not important at room temperature and can be ignored), definite Cy values can be calculated. For a brief discussion of a more accurate calculation of C (vib), see Exp. 37. 

Potentials of Closed-Shell Atoms and Molecules. L. S. Cederbaum /. Phys. B, 8, 290 (1975). One-Body Green s Function for Atoms and Molecules Theory and Application. 

Occasionally, he has approached an experimentalist with a computationally inspired problem. In working with Bader s Atoms-In-Molecules theory, Grimme was interested in whether bond paths really correlate with bonds. Grimme proposed to Erker to synthesize 4,5-dideuterated phenanthrene and we got spectroscopists to measure this ... 

Much theoretical work has been carried out on the lithium hydride molecule, which has become the workbench of the theoretical chemist (J ). Browne ( ), and Fraga and Ransil ( 3) have given the binding energy for the LiH ion by ab initio calculation Com-panion(j4) has applied the diatomic-in-molecule theory to the Li H and LiH. molecules and predicted the stabilities of these molecules. We have intensively studied the Li-H system by means of Knudsen effusion mass spectrometry, and identified all predicted molecules and ions as cited above(5), and reported the thermochemical properties of these gaseous species (, 2, ) ... 

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