New Effective Recombination Coefficients for Nebular N Ii Lines⋆
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October 16, 2014
October 16, 2014 Chapter 5: Electrons in Atoms Honors Chemistry Bohr Model Niels Bohr, a young Danish physicist and a student of Rutherford improved Rutherford's model. Bohr proposed that an electron is found only in specific circular paths, or orbits, around the nucleus. Each electron orbit has a fixed energy. Energy levels: the fixed energies of an electron. Quantum: The amount of energy required to move an electron from one energy level to another level. Light Electrons can jump from one energy level to another. The term quantum leap can be used to describe an The modern quantum model grew out of the study of light. 1. Light as a wave abrupt change in energy. 2. Light as a particle -Newton was the first to try to explain the behavior of light by assuming that light consists of particles. October 16, 2014 Light as a Wave 1. Wavelength-shortest distance between equivalent points on a continuous wave. symbol: λ (Greek letter lambda) 2. Frequency- the number of waves that pass a point per second. symbol: ν (Greek letter nu) 3. Amplitude-wave's height from the origin to the crest or trough. 4. Speed-all EM waves travel at the speed of light. symbol: c=3.00 x 108 m/s in a vacuum The speed of light Calculate the following: 8 1. The wavelength of radiation with a frequency of 1.50 x 1013 c=3.00 x 10 m/s Hz. Does this radiation have a longer or shorter wavelength than red light? (2.00 x 10-5 m; longer than red) c=λν 2. -
Lecture #2: August 25, 2020 Goal Is to Define Electrons in Atoms
Lecture #2: August 25, 2020 Goal is to define electrons in atoms • Bohr Atom and Principal Energy Levels from “orbits”; Balance of electrostatic attraction and centripetal force: classical mechanics • Inability to account for emission lines => particle/wave description of atom and application of wave mechanics • Solutions of Schrodinger’s equation, Hψ = Eψ Required boundaries => quantum numbers (and the Pauli Exclusion Principle) • Electron configurations. C: 1s2 2s2 2p2 or [He]2s2 2p2 Na: 1s2 2s2 2p6 3s1 or [Ne] 3s1 => Na+: [Ne] Cl: 1s2 2s2 2p6 3s23p5 or [Ne]3s23p5 => Cl-: [Ne]3s23p6 or [Ar] What you already know: Quantum Numbers: n, l, ml , ms n is the principal quantum number, indicates the size of the orbital, has all positive integer values of 1 to ∞(infinity) (Bohr’s discrete orbits) l (angular momentum) orbital 0s l is the angular momentum quantum number, 1p represents the shape of the orbital, has integer values of (n – 1) to 0 2d 3f ml is the magnetic quantum number, represents the spatial direction of the orbital, can have integer values of -l to 0 to l Other terms: electron configuration, noble gas configuration, valence shell ms is the spin quantum number, has little physical meaning, can have values of either +1/2 or -1/2 Pauli Exclusion principle: no two electrons can have all four of the same quantum numbers in the same atom (Every electron has a unique set.) Hund’s Rule: when electrons are placed in a set of degenerate orbitals, the ground state has as many electrons as possible in different orbitals, and with parallel spin. -
Principal, Azimuthal and Magnetic Quantum Numbers and the Magnitude of Their Values
268 A Textbook of Physical Chemistry – Volume I Principal, Azimuthal and Magnetic Quantum Numbers and the Magnitude of Their Values The Schrodinger wave equation for hydrogen and hydrogen-like species in the polar coordinates can be written as: 1 휕 휕휓 1 휕 휕휓 1 휕2휓 8휋2휇 푍푒2 (406) [ (푟2 ) + (푆푖푛휃 ) + ] + (퐸 + ) 휓 = 0 푟2 휕푟 휕푟 푆푖푛휃 휕휃 휕휃 푆푖푛2휃 휕휙2 ℎ2 푟 After separating the variables present in the equation given above, the solution of the differential equation was found to be 휓푛,푙,푚(푟, 휃, 휙) = 푅푛,푙. 훩푙,푚. 훷푚 (407) 2푍푟 푘 (408) 3 푙 푘=푛−푙−1 (−1)푘+1[(푛 + 푙)!]2 ( ) 2푍 (푛 − 푙 − 1)! 푍푟 2푍푟 푛푎 √ 0 = ( ) [ 3] . exp (− ) . ( ) . ∑ 푛푎0 2푛{(푛 + 푙)!} 푛푎0 푛푎0 (푛 − 푙 − 1 − 푘)! (2푙 + 1 + 푘)! 푘! 푘=0 (2푙 + 1)(푙 − 푚)! 1 × √ . 푃푚(퐶표푠 휃) × √ 푒푖푚휙 2(푙 + 푚)! 푙 2휋 It is obvious that the solution of equation (406) contains three discrete (n, l, m) and three continuous (r, θ, ϕ) variables. In order to be a well-behaved function, there are some conditions over the values of discrete variables that must be followed i.e. boundary conditions. Therefore, we can conclude that principal (n), azimuthal (l) and magnetic (m) quantum numbers are obtained as a solution of the Schrodinger wave equation for hydrogen atom; and these quantum numbers are used to define various quantum mechanical states. In this section, we will discuss the properties and significance of all these three quantum numbers one by one. Principal Quantum Number The principal quantum number is denoted by the symbol n; and can have value 1, 2, 3, 4, 5…..∞. -
Performance of Numerical Approximation on the Calculation of Two-Center Two-Electron Integrals Over Non-Integer Slater-Type Orbitals Using Elliptical Coordinates
Performance of numerical approximation on the calculation of two-center two-electron integrals over non-integer Slater-type orbitals using elliptical coordinates A. Bağcı* and P. E. Hoggan Institute Pascal, UMR 6602 CNRS, University Blaise Pascal, 24 avenue des Landais BP 80026, 63177 Aubiere Cedex, France [email protected] Abstract The two-center two-electron Coulomb and hybrid integrals arising in relativistic and non- relativistic ab-initio calculations of molecules are evaluated over the non-integer Slater-type orbitals via ellipsoidal coordinates. These integrals are expressed through new molecular auxiliary functions and calculated with numerical Global-adaptive method according to parameters of non-integer Slater- type orbitals. The convergence properties of new molecular auxiliary functions are investigated and the results obtained are compared with results found in the literature. The comparison for two-center two- electron integrals is made with results obtained from one-center expansions by translation of wave- function to same center with integer principal quantum number and results obtained from the Cuba numerical integration algorithm, respectively. The procedures discussed in this work are capable of yielding highly accurate two-center two-electron integrals for all ranges of orbital parameters. Keywords: Non-integer principal quantum numbers; Two-center two-electron integrals; Auxiliary functions; Global-adaptive method *Correspondence should be addressed to A. Bağcı; e-mail: [email protected] 1 1. Introduction The idea of considering the principal quantum numbers over Slater-type orbitals (STOs) in the set of positive real numbers firstly introduced by Parr [1] and performed for the He atom and single- center calculations on the H2 molecule to demonstrate that improved accuracy can be achieved in Hartree-Fock-Roothaan (HFR) calculations. -
The Principal Quantum Number the Azimuthal Quantum Number The
To completely describe an electron in an atom, four quantum numbers are needed: energy (n), angular momentum (ℓ), magnetic moment (mℓ), and spin (ms). The Principal Quantum Number This quantum number describes the electron shell or energy level of an atom. The value of n ranges from 1 to the shell containing the outermost electron of that atom. For example, in caesium (Cs), the outermost valence electron is in the shell with energy level 6, so an electron incaesium can have an n value from 1 to 6. For particles in a time-independent potential, as per the Schrödinger equation, it also labels the nth eigen value of Hamiltonian (H). This number has a dependence only on the distance between the electron and the nucleus (i.e. the radial coordinate r). The average distance increases with n, thus quantum states with different principal quantum numbers are said to belong to different shells. The Azimuthal Quantum Number The angular or orbital quantum number, describes the sub-shell and gives the magnitude of the orbital angular momentum through the relation. ℓ = 0 is called an s orbital, ℓ = 1 a p orbital, ℓ = 2 a d orbital, and ℓ = 3 an f orbital. The value of ℓ ranges from 0 to n − 1 because the first p orbital (ℓ = 1) appears in the second electron shell (n = 2), the first d orbital (ℓ = 2) appears in the third shell (n = 3), and so on. This quantum number specifies the shape of an atomic orbital and strongly influences chemical bonds and bond angles. -
CHM 110 - Electron Configuration (R14)- ©2014 Charles Taylor 1/5
CHM 110 - Electron Configuration (r14)- ©2014 Charles Taylor 1/5 Introduction We previously discussed quantum theory along with atomic orbitals and their shapes. We're still missing some pieces of the puzzle, though. How do electrons in an atom actually occupy the atomic orbitals. How does this arrangement affect the properties of an atom and the ways atoms bond with each other? We will now discuss how an atom's electrons are arranged in atomic orbitals. Knowing a bit about this will help us figure out how atoms bond. The Pauli Exclusion Principle We have described (and drawn) atomic orbitals. But how many electrons can an atomic orbital hold? The answer lies in the quantum numbers, specifically the fourth quantum number. The first three quantum numbers (the principal quantum number, the angular momentum quantum number, and the magnetic quantum number) select the atomic orbital. For example, let's look at a set of quantum numbers of an electron: n = 2 ; l = 1 ; ml = 0 What do these three quantum numbers tell us about this electron? We're told that the electron is in the second energy level (n = 2), that the electron is in one of the "p" orbitals (l = 1), and we're told the orientation of the "p" orbital the electron is in. But to specify the exact electron, we need the fourth quantum number- the spin quantum number. Recall that this quantum number can have only two values (+½ and -½) and that no two electrons in the same atom can have the same set of four quantum numbers. -
The Pauli Exclusion Principle
The Pauli Exclusion Principle Pauli’s exclusion principle… 1925 Wolfgang Pauli The Bohr model of the hydrogen atom MODIFIED the understanding that electrons’ behaviour could be governed by classical mechanics. Bohr model worked well for explaining the properties of the electron in the hydrogen atom. This model failed for all other atoms. In 1926, Erwin Schrödinger proposed the quantum mechanical model. The Quantum Mechanical Model of the Atom is framed mathematically in terms of a wave equation. Time-dependent Schrödinger equation Steady State Schrodinger Equation Solution of wave equation is called wave function The wave function defines the probability of locating the electron in the volume of space. This volume in space is called an orbital. Each orbital is characterized by three quantum numbers. In the modern view of atoms, the space surrounding the dense nucleus may be thought of as consisting of orbitals, or regions, each of which comprises only two distinct states. The Pauli exclusion principle indicates that, if one of these states is occupied by an electron of spin one-half, the other may be occupied only by an electron of opposite spin, or spin negative one-half. An orbital occupied by a pair of electrons of opposite spin is filled: no more electrons may enter it until one of the pair vacates the orbital. Pauli’s Exclusion Principle No two electrons in an atom can exist in the same quantum state. Each electron in an atom must have a different set of quantum numbers n, ℓ, mℓ,ms. Pauli came to the conclusion from a study of atomic spectra, hence the principle is empirical. -