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1s Slater-type Function
A normalized 1s Slater-type function is a function which is used in the descriptions of atoms and in a broader way in the description of atoms in molecules. It is particularly important as the accurate quantum theory description of the smallest free atom, hydrogen. It has the form :\psi_(\zeta, \mathbf) = \left(\frac\right)^ \, e^. It is a particular case of a Slater-type orbital (STO) in which the principal quantum number n is 1. The parameter \zeta is called the Slater orbital exponent. Related sets of functions can be used to construct STO-nG basis sets which are used in quantum chemistry. Applications for hydrogen-like atomic systems A hydrogen-like atom or a hydrogenic atom is an atom with one electron. Except for the hydrogen atom itself (which is neutral) these atoms carry positive charge e(\mathbf Z-1), where \mathbf Z is the atomic number of the atom. Because hydrogen-like atoms are two-particle systems with an interaction depending only on the distance between t ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Dover Publications
Dover Publications, also known as Dover Books, is an American book publisher founded in 1941 by Hayward and Blanche Cirker. It primarily reissues books that are out of print from their original publishers. These are often, but not always, books in the public domain. The original published editions may be scarce or historically significant. Dover republishes these books, making them available at a significantly reduced cost. Classic reprints Dover reprints classic works of literature, classical sheet music, and public-domain images from the 18th and 19th centuries. Dover also publishes an extensive collection of mathematical, scientific, and engineering texts. It often targets its reprints at a niche market, such as woodworking. Starting in 2015, the company branched out into graphic novel reprints, overseen by Dover acquisitions editor and former comics writer and editor Drew Ford. Most Dover reprints are photo facsimiles of the originals, retaining the original pagination and ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Slater-type Orbital
Slater-type orbitals (STOs) are functions used as atomic orbitals in the linear combination of atomic orbitals molecular orbital method. They are named after the physicist John C. Slater, who introduced them in 1930. They possess exponential decay at long range and Kato's cusp condition at short range (when combined as hydrogen-like atom functions, i.e. the analytical solutions of the stationary Schrödinger equation for one electron atoms). Unlike the hydrogen-like ("hydrogenic") Schrödinger orbitals, STOs have no radial nodes (neither do Gaussian-type orbitals). Definition STOs have the following radial part: : R(r) = N r^ e^\, where * is a natural number that plays the role of principal quantum number, = 1,2,..., * is a normalizing constant, * is the distance of the electron from the atomic nucleus, and * \zeta is a constant related to the effective charge of the nucleus, the nuclear charge being partly shielded by electrons. Historically, the effective nuclear charge was ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Principal Quantum Number
In quantum mechanics, the principal quantum number (symbolized ''n'') is one of four quantum numbers assigned to each electron in an atom to describe that electron's state. Its values are natural numbers (from 1) making it a discrete variable. Apart from the principal quantum number, the other quantum numbers for bound electrons are the azimuthal quantum number ''ℓ'', the magnetic quantum number ''ml'', and the spin quantum number ''s''. Overview and history As ''n'' increases, the electron is also at a higher energy and is, therefore, less tightly bound to the nucleus. For higher ''n'' the electron is farther from the nucleus, on average. For each value of ''n'' there are ''n'' accepted ''ℓ'' (azimuthal) values ranging from 0 to ''n'' − 1 inclusively, hence higher-''n'' electron states are more numerous. Accounting for two states of spin, each ''n''- shell can accommodate up to 2''n''2 electrons. In a simplistic one-electron model described bel ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
STO-nG Basis Sets
STO-''n''G basis sets are minimal basis sets, where n primitive Gaussian orbitals are fitted to a single Slater-type orbital (STO). n originally took the values 2 – 6. They were first proposed by John Pople. A minimum basis set is where only sufficient orbitals are used to contain all the electrons in the neutral atom. Thus for the hydrogen atom, only a single 1s orbital is needed, while for a carbon atom, 1s, 2s and three 2p orbitals are needed. The core and valence orbitals are represented by the same number of primitive Gaussian functions \mathbf \phi_i. For example, an STO-3G basis set for the 1s, 2s and 2p orbital of the carbon atom are all linear combination of 3 primitive Gaussian functions. For example, a STO-3G s orbital is given by: :\mathbf \psi_(s)=c_1\phi_1 + c_2\phi_2 + c_3\phi_3 where ::\mathbf \phi_1 = \left (\frac \right ) ^e^ ::\mathbf \phi_2 = \left (\frac \right ) ^e^ ::\mathbf \phi_3 = \left (\frac \right ) ^e^ The values of ''c''1, ''c''2, ''c''3, ''Π... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Chemistry
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of Molecule, molecules, Material, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed Wave function, wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics. Chemists rely heavily on spectroscopy through which information regarding the Quantization (physics), quantization of energy on a molecular scale can be obtained. Common metho ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Atom
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 atom are a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electron
The electron ( or ) is a subatomic particle with a negative one elementary electric charge. Electrons belong to the first generation of the lepton particle family, and are generally thought to be elementary particles because they have no known components or substructure. The electron's mass is approximately 1/1836 that of the proton. Quantum mechanical properties of the electron include an intrinsic angular momentum ( spin) of a half-integer value, expressed in units of the reduced Planck constant, . Being fermions, no two electrons can occupy the same quantum state, in accordance with the Pauli exclusion principle. Like all elementary particles, electrons exhibit properties of both particles and waves: They can collide with other particles and can be diffracted like light. The wave properties of electrons are easier to observe with experiments than those of other particles like neutrons and protons because electrons have a lower mass and hence a longer de Broglie wavele ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Atomic Number
The atomic number or nuclear charge number (symbol ''Z'') of a chemical element is the charge number of an atomic nucleus. For ordinary nuclei, this is equal to the proton number (''n''p) or the number of protons found in the nucleus of every atom of that element. The atomic number can be used to uniquely identify ordinary chemical elements. In an ordinary uncharged atom, the atomic number is also equal to the number of electrons. For an ordinary atom, the sum of the atomic number ''Z'' and the neutron number ''N'' gives the atom's atomic mass number ''A''. Since protons and neutrons have approximately the same mass (and the mass of the electrons is negligible for many purposes) and the mass defect of the nucleon binding is always small compared to the nucleon mass, the atomic mass of any atom, when expressed in unified atomic mass units (making a quantity called the "relative isotopic mass"), is within 1% of the whole number ''A''. Atoms with the same atomic number but dif ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Dirac Equation
In particle physics, the Dirac equation is a relativistic wave equation derived by British physicist Paul Dirac in 1928. In its free form, or including electromagnetic interactions, it describes all spin- massive particles, called "Dirac particles", such as electrons and quarks for which parity is a symmetry. It is consistent with both the principles of quantum mechanics and the theory of special relativity, and was the first theory to account fully for special relativity in the context of quantum mechanics. It was validated by accounting for the fine structure of the hydrogen spectrum in a completely rigorous way. The equation also implied the existence of a new form of matter, ''antimatter'', previously unsuspected and unobserved and which was experimentally confirmed several years later. It also provided a ''theoretical'' justification for the introduction of several component wave functions in Pauli's phenomenological theory of spin. The wave functions in the Dirac theo ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hartree
The hartree (symbol: ''E''h or Ha), also known as the Hartree energy, is the unit of energy in the Hartree atomic units system, named after the British physicist Douglas Hartree. Its CODATA recommended value is = The hartree energy is approximately the electric potential energy of the hydrogen atom in its ground state and, by the virial theorem, approximately twice its ionization energy; the relationships are not exact because of the finite mass of the nucleus of the hydrogen atom and relativistic corrections. The hartree is usually used as a unit of energy in atomic physics and computational chemistry: for experimental measurements at the atomic scale, the electronvolt (eV) or the reciprocal centimetre (cm−1) are much more widely used. Other relationships :E_\mathrm = = m_\mathrm\left(\frac\right)^2 = m_\mathrm c^2 \alpha^2 = ::= 2 Ry = 2 ''R''∞''hc'' ::≜ ::≜ ::≜ ::≜ ::≜ ::≜ ::≜ ::≜ where: *''ħ'' is the reduced Planck consta ... [...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 atom are ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
