Kummrow A and Lau A 1996 Dynamics in condensed molecular systems studied by incoherent light Appi. Rhys. B 63 209-23 [Pg.1229]

We start from the time-dependent Sclirodinger equation for the state fiinction (wave fiinction (t)) of the reactive molecular system with Hamiltonian operator // [Pg.772]

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A key issue in describing condensed matter systems is to account properly for the number of states. Unlike a molecular system, the eigenvalues of condensed matter systems are closely spaced and essentially mfmite in [Pg.93]

Procacci P, Darden T A, Paci E and Marchi M 1997 ORAC a molecular dynamics program to simulate complex molecular systems with realistic electrostatic interactions J. Comput. Chem. 18 1848-62 [Pg.2281]

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It does not require knowledge of tlie factor nonnalizing tlie 6, i.e., the partition fiinction. For atomic and molecular systems, the partition fiinction is split into a product of ideal (exactly calculable) and excess tenns tlie position and momentum distributions also factorize, and we wish to sample [Pg.2257]

Procacci P, March M and Martyna G J 1998 Electrostatic calculations and multiple time scales in molecular dynamics simulation of flexible molecular systems J. Chem. Phys. 108 8799-803 [Pg.2282]

Wang H, Sun X and Miller W H 1998 Semiclassical approximations for the calculation of thermal rate constants for chemical reactions in complex molecular systems J. Chem. Phys. 108 9726 [Pg.898]

Applying Flartree-Fock wavefiinctions to condensed matter systems is not routine. The resulting Flartree-Fock equations are usually too complex to be solved for extended systems. It has been argried drat many-body wavefunction approaches to the condensed matter or large molecular systems do not represent a reasonable approach to the electronic structure problem of extended systems. [Pg.92]

In quantum theory, physical systems move in vector spaces that are, unlike those in classical physics, essentially complex. This difference has had considerable impact on the status, interpretation, and mathematics of the theory. These aspects will be discussed in this chapter within the general context of simple molecular systems, while concentrating at the same time on instances in which the electronic states of the molecule are exactly or neatly degenerate. It is hoped [Pg.94]

This expression is not orbitally dependent. As such, a solution of the Hartree-Fock equation (equation (Al.3.18) is much easier to implement. Although Slater exchange was not rigorously justified for non-unifonn electron gases, it was quite successfiil in replicating the essential features of atomic and molecular systems as detennined by Hartree-Fock calculations. [Pg.95]

Since solids do not exist as truly infinite systems, there are issues related to their temiination (i.e. surfaces). However, in most cases, the existence of a surface does not strongly affect the properties of the crystal as a whole. The number of atoms in the interior of a cluster scale as the cube of the size of the specimen while the number of surface atoms scale as the square of the size of the specimen. For a sample of macroscopic size, the number of interior atoms vastly exceeds the number of atoms at the surface. On the other hand, there are interesting properties of the surface of condensed matter systems that have no analogue in atomic or molecular systems. For example, electronic states can exist that trap electrons at the interface between a solid and the vacuum [1]. [Pg.86]

Like the geometry of Euclid and the mechanics of Newton, quantum mechanics is an axiomatic subject. By making several assertions, or postulates, about the mathematical properties of and physical interpretation associated with solutions to the Scluodinger equation, the subject of quantum mechanics can be applied to understand behaviour in atomic and molecular systems. The fust of these postulates is [Pg.5]

Traditionally one categorizes matter by phases such as gases, liquids and solids. Chemistry is usually concerned with matter m the gas and liquid phases, whereas physics is concerned with the solid phase. However, this distinction is not well defined often chemists are concerned with the solid state and reactions between solid-state phases, and physicists often study atoms and molecular systems in the gas phase. The tenn condensed phases usually encompasses both the liquid state and the solid state, but not the gas state. In this section, the emphasis will be placed on the solid state with a brief discussion of liquids. [Pg.86]

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