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Stockmayer System
The Stockmayer potential is a mathematical model for representing the interactions between pairs of atoms or molecules. It is defined as a Lennard-Jones potential with a point electric dipole moment The electric dipole moment is a measure of the separation of positive and negative electrical charges within a system, that is, a measure of the system's overall polarity. The SI unit for electric dipole moment is the coulomb-meter (C⋅m). The .... A Stockmayer liquid consists of a collection of spheres with point dipoles embedded at the centre of each. These spheres interact both by Lennard-Jones and dipolar interactions. In the absence of the point dipoles, the spheres face no rotational friction and the translational dynamics of such LJ spheres have been studied in detail. This system, therefore, provides a simple model where the only source of rotational friction is dipolar interactions References M. E. Van Leeuwe "Deviation from corresponding-states behaviour for polar fluids" ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Atoms
Every atom is composed of a nucleus and one or more electrons bound to the nucleus. The nucleus is made of one or more protons and a number of neutrons. Only the most common variety of hydrogen has no neutrons. Every solid, liquid, gas, and plasma is composed of neutral or ionized atoms. Atoms are extremely small, typically around 100 picometers across. They are so small that accurately predicting their behavior using classical physics, as if they were tennis balls for example, is not possible due to quantum effects. More than 99.94% of an atom's mass is in the nucleus. The protons have a positive electric charge, the electrons have a negative electric charge, and the neutrons have no electric charge. If the number of protons and electrons are equal, then the atom is electrically neutral. If an atom has more or fewer electrons than protons, then it has an overall negative or positive charge, respectively – such atoms are called ions. The electrons of an a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecules
A molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which satisfy this criterion. In quantum physics, organic chemistry, and biochemistry, the distinction from ions is dropped and ''molecule'' is often used when referring to polyatomic ions. A molecule may be homonuclear, that is, it consists of atoms of one chemical element, e.g. two atoms in the oxygen molecule (O2); or it may be heteronuclear, a chemical compound composed of more than one element, e.g. water (two hydrogen atoms and one oxygen atom; H2O). In the kinetic theory of gases, the term ''molecule'' is often used for any gaseous particle regardless of its composition. This relaxes the requirement that a molecule contains two or more atoms, since the noble gases are individual atoms. Atoms and complexes connected by non-covalent interactions, such as hydrogen bonds or ionic bonds, are typically not c ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Lennard-Jones Potential
The Lennard-Jones potential (also termed the LJ potential or 12-6 potential) is an intermolecular pair potential. Out of all the intermolecular potentials, the Lennard-Jones potential is probably the one that has been the most extensively studied. It is considered an archetype model for simple yet realistic intermolecular interactions. The Lennard-Jones potential models soft repulsive and attractive ( van der Waals) interactions. Hence, the Lennard-Jones potential describes electronically neutral atoms or molecules. It is named after John Lennard-Jones. The commonly used expression for the Lennard-Jones potential is V_\text(r) = 4\varepsilon \left \left(\frac\right)^ - \left(\frac\right)^6 \right, where r is the distance between two interacting particles, \varepsilon is the depth of the potential well (usually referred to as 'dispersion energy'), and \sigma is the distance at which the particle-particle potential energy V is zero (often referred to as 'size of the particle'). Th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electric Dipole Moment
The electric dipole moment is a measure of the separation of positive and negative electrical charges within a system, that is, a measure of the system's overall polarity. The SI unit for electric dipole moment is the coulomb-meter (C⋅m). The debye (D) is another unit of measurement used in atomic physics and chemistry. Theoretically, an electric dipole is defined by the first-order term of the multipole expansion; it consists of two equal and opposite charges that are infinitesimally close together, although real dipoles have separated charge.Many theorists predict elementary particles can have very tiny electric dipole moments, possibly without separated charge. Such large dipoles make no difference to everyday physics, and have not yet been observed. (See electron electric dipole moment). However, when making measurements at a distance much larger than the charge separation, the dipole gives a good approximation of the actual electric field. The dipole is represented by a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Mechanical Potentials
This is a list of potential energy functions that are frequently used in quantum mechanics and have any meaning. One-dimensional potentials * Rectangular potential barrier * Delta potential (aka "contact potential") * Delta potential#Double delta potential, Double delta potential * Step potential * Periodic potential * Barrier potential * Gaussian potential * Eckart potential Wells * Quantum well * Potential well * Finite potential well * Infinite potential well * Double-well potential * Semicircular potential well * Circular potential well * Spherical potential well * Triangular potential well Interatomic potentials * Interatomic potential * Bond order potential * EAM potential * Coulomb potential * Buckingham potential * Lennard-Jones potential * Morse potential * Morse/Long-range potential * Pöschl–Teller_potential#Rosen–Morse_potential, Rosen–Morse potential * Trigonometric Rosen–Morse potential * Stockmayer potential * Pöschl–Teller potential * Axilrod–Tell ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Theoretical Chemistry
Theoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry: for example, the concepts of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular orbitals, orbital interactions, and molecule activation. Overview Theoretical chemistry unites principles and concepts common to all branches of chemistry. Within the framework of theoretical chemistry, there is a systematization of chemical laws, principles and rules, their refinement and detailing, the construction of a hierarchy. The central place in theoretical chemistry is occupied by the doctrine of the interconnection of the structure and properties of molecular systems. It uses mathematical and physical methods to explain the structures and dynamics of chemical systems and to correlate, understand, and predict their thermodynamic and kinetic properties. In the most general sense, it is explanation ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
