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** Classical mechanics Newton’s law of motion **

The classical-mechanical problem for the vibrational motion may now be solved using Newton s second law. The force on the x component of the i atom is [Pg.334]

Problems in classical mechanics can be solved by the application of Newton s (hree laws, which can be stated as follows. [Pg.11]

In classical molecular dynamics, on the other hand, particles move according to the laws of classical mechanics over a PES that has been empirically parameterized. By means of their kinetic energy they can overcome energetic barriers and visit a much more extended portion of phase space. Tools from statistical mechanics can, moreover, be used to determine thermodynamic (e.g. relative free energies) and dynamic properties of the system from its temporal evolution. The quality of the results is, however, limited to the accuracy and reliability of the (empirically) parameterized PES. [Pg.9]

Classical mechanics which correctly describes the behaviour of macroscopic particles like bullets or space craft is not derived from more basic principles. It derives from the three laws of motion proposed by Newton. The only justification for this model is the fact that a logical mathematical development of a mechanical system, based on these laws, is fully consistent [Pg.97]

We first consider a particle of mass m moving according to the laws of classical mechanics. The angular momentum L of the particle with respect to the origin of the coordinate system is defined by the relation [Pg.130]

Thermodynamics, like classical Mechanics and classical Electromagnetism, is an exact mathematical science. Each such science may he based on a small finite number of premises or laws from which all the remaining laws of the science are deductible by purely logical reasoning. [Pg.2]

The discussion thus far in this chapter has been centred on classical mechanics. However, in many systems, an explicit quantum treatment is required (not to mention the fact that it is the correct law of physics). This statement is particularly true for proton and electron transfer reactions in chemistry, as well as for reactions involving high-frequency vibrations. [Pg.891]

The first law is closely related to the conservation of energy (Section A) but goes beyond it the concept of heat does not apply to the single particles treated in classical mechanics. [Pg.347]

Electrons are very light particles and cannot be described by classical mechanics. They display both wave and particle characteristics, and must be described in terms of a wave function, T. Tlie quantum mechanical equation corresponding to Newtons second law is the time-dependent Schrbdinger equation (h is Plancks constant divided by 27r). [Pg.2]

It is convenient to analyse tliese rate equations from a dynamical systems point of view similar to tliat used in classical mechanics where one follows tire trajectories of particles in phase space. For tire chemical rate law (C3.6.2) tire phase space , conventionally denoted by F, is -dimensional and tire chemical concentrations, CpC2,- are taken as ortliogonal coordinates of F, ratlier tlian tire particle positions and velocities used as tire coordinates in mechanics. In analogy to classical mechanical systems, as tire concentrations evolve in time tliey will trace out a trajectory in F. Since tire velocity functions in tire system of ODEs (C3.6.2) do not depend explicitly on time, a given initial condition in F will always produce tire same trajectory. The vector R of velocity functions in (C3.6.2) defines a phase-space (or trajectory) flow and in it is often convenient to tliink of tliese ODEs as describing tire motion of a fluid in F with velocity field/ (c p). [Pg.3055]

Besides the interaction potential, an equation is also needed for describing the dynamics of the system, i.e. how the system evolves in time. In classical mechanics this is Newton s second law (F is the force, a is the acceleration, r is the position vector and m the particle mass). [Pg.2]

With force field models, also known as molecular mechanics, the electronic motions arc ignored, the atoms or group of atoms are replaced by beads and the bounds by spreads. This reduces considerably die number of variables and enables us to use classical mechanics laws. The molecular modelling force fields in use today can be interpreted in terms of a relatively simple four-component functional form of the intra and inter molecular forces within the system (Leach, 1996, p. 132) [Pg.655]

In Chapter 2, I gave you a brief introduction to molecular dynamics. The idea is quite simple we study the time evolution of our system according to classical mechanics. To do this, we calculate the force on each particle (by differentiating the potential) and then numerically solve Newton s second law [Pg.252]

According to the correspondence principle as stated by N. Bohr (1928), the average behavior of a well-defined wave packet should agree with the classical-mechanical laws of motion for the particle that it represents. Thus, the expectation values of dynamical variables such as position, velocity, momentum, kinetic energy, potential energy, and force as calculated in quantum mechanics should obey the same relationships that the dynamical variables obey in classical theory. This feature of wave mechanics is illustrated by the derivation of two relationships known as Ehrenfest s theorems. [Pg.43]

As soon as we start this journey into the atom, we encounter an extraordinary feature of our world. When scientists began to understand the composition of atoms in the early twentieth century (Section B), they expected to be able to use classical mechanics, the laws of motion proposed by Newton in the seventeenth century, to describe their structure. After all, classical mechanics had been tremendously successful for describing the motion of visible objects such as balls and planets. However, it soon became clear that classical mechanics fails when applied to electrons in atoms. New laws, which came to be known as quantum mechanics, had to be developed. [Pg.125]

Basic questions of the equilibrium theory of fluids are concerned with (1) an adequately detailed description of the emergence of a fluid phase from a solid or the transition between a hquid and its vapor, the phase transition problem, and (2) the prediction from first principles of the bulk thermodynamic properties of a fluid over the whole existence region of the fluid. We will consider primarily the second of these questions. All bulk thermodynamic properties of monatomic fluids follow from a knowledge of the equation of state. This chapter will review certain recent developments in the approximate elucidation of the equation of state of a particularly simple fluid, the classical hard sphere fluid. This fluid is composed of identical particles or molecules, obeying classical mechanical laws, which are rigid spheres of diameter a. Two such molecules interact with one another only when they collide elastically. [Pg.229]

** Classical mechanics Newton’s law of motion **

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