XSAMS: XML Schema for Atomic, Molecular and Solid Data
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Coordination Chemistry III: Electronic Spectra
160 Chapter 11 Coordination Chemistry III: Electronic Spectra CHAPTER 11: COORDINATION CHEMISTRY III: ELECTRONIC SPECTRA 11.1 a. p3 There are (6!)/(3!3!) = 20 microstates: MS –3/2 –1/2 1/2 3/2 + – – + – + +2 1 1 0 1 1 0 + – – + – + 1 1 –1 1 1 –1 +1 – – + + – + 1 0 0 1 0 0 + – – + + – 1 0 –1 1 0 –1 – – – – + – + – + + + + ML 0 1 0 –1 1 0 –1 1 0 –1 1 0 –1 1– 0– –1+ 1– 0+ –1+ + – – + – + –1 –1 1 –1 –1 1 –1 – – + + – + –1 0 0 –1 0 0 + – – + – + –2 –1 –1 0 –1 –1 0 Terms: L = 0, S = 3/2: 4S (ground state) L = 2, S = 1/2: 2D 2 L = 1, S = 1/2: P 6! 10! b. p1d1 There are 60 microstates: 1!5! 1!9! M S –1 0 1 – – – + + – + + 3 1 2 1 2 , 1 2 1 2 – – + – – + + + 1 1 1 1 , 1 1 1 1 2 + + 0– 2– 0– 2+, 0+ 2– 0 2 1– 0– 1+ 0–, 0+ 1– 1+ 0+ + + 1 0– 1– 1– 0+, 0– 1+ 0 1 + + –1– 2– –1– 2+, –1+ 2– –1 2 – – + – – + + + 1 –1 1 –1 , 1 –1 1 –1 – – – + + – + + ML 0 0 0 0 0 , 0 0 0 0 + + –1– 1– –1+ 1–, –1– 1+ –1 1 – – + – + – + + –1 0 –1 0 , 0 –1 –1 0 – – – + – + + + –1 0 –1 –1 0 , 0 –1 0 –1 – – – + + – 1+ –2+ 1 –2 1 –2 , 1 –2 –1– –1– –1+ –1–, –1– –1+ –1– –1+ –2 + – – + + + 0– –2– 0 –2 , 0 –2 0 –2 –3 –1– –2– –1– –2+, –1+ –2– –1+ –2+ Terms: L = 3, S = 1 3F (ground state) L = 2, S = 0 1D L = 3, S = 0 1F L = 1, S = 1 3P 3 1 L = 2, S = 1 D L = 1, S = 0 P The two electrons have quantum numbers that are independent of each other, because the electrons are in different orbitals. -
Review Sheet on Determining Term Symbols
Review Sheet on Determining Term Symbols Term symbols for electronic configurations are useful not only to the spectroscopist but also to the inorganic chemist interested in understanding electronic and magnetic properties of molecules. We will concentrate on the method of Douglas and McDaniel (p. 26ff); however, you may find other treatments equal or superior to the D & M method. Term symbols are a shorthand method used to describe the energy, angular momentum, and spin multiplicity of an atom in any particular state. The general form is a given as Tj where T is a capital letter corresponding to the value of L (the angular momentum quantum number) and may be assigned as S, P, D, F, G, … for |L| = 0, 1, 2, 3, 4, … respectively. The superscript “a” is called the spin multiplicity and can be evaluated as a = 2S +1 where S is the spin quantum number. The subscript “j” is the numerical value of J, a new quantum number defined as: J = l +S, which corresponds to the total orbital and spin angular momentum of the system. The term symbol 3P is read as triplet – Pee state and indicates that there are two unpaired electrons in a state with maximum orbital angular momentum, L=1. The number of microstates (N) of a system corresponds to the total number of distinct arrangements for “e” number of electrons to be placed in “n” number of possible orbital positions. N = # of microstates = n!/(e!(n-e)!) For a set of p orbitals n = 6 since there are 2 positions in each orbital. -
Semantics Developer's Guide
MarkLogic Server Semantic Graph Developer’s Guide 2 MarkLogic 10 May, 2019 Last Revised: 10.0-8, October, 2021 Copyright © 2021 MarkLogic Corporation. All rights reserved. MarkLogic Server MarkLogic 10—May, 2019 Semantic Graph Developer’s Guide—Page 2 MarkLogic Server Table of Contents Table of Contents Semantic Graph Developer’s Guide 1.0 Introduction to Semantic Graphs in MarkLogic ..........................................11 1.1 Terminology ..........................................................................................................12 1.2 Linked Open Data .................................................................................................13 1.3 RDF Implementation in MarkLogic .....................................................................14 1.3.1 Using RDF in MarkLogic .........................................................................15 1.3.1.1 Storing RDF Triples in MarkLogic ...........................................17 1.3.1.2 Querying Triples .......................................................................18 1.3.2 RDF Data Model .......................................................................................20 1.3.3 Blank Node Identifiers ..............................................................................21 1.3.4 RDF Datatypes ..........................................................................................21 1.3.5 IRIs and Prefixes .......................................................................................22 1.3.5.1 IRIs ............................................................................................22 -
Rdfa in XHTML: Syntax and Processing Rdfa in XHTML: Syntax and Processing
RDFa in XHTML: Syntax and Processing RDFa in XHTML: Syntax and Processing RDFa in XHTML: Syntax and Processing A collection of attributes and processing rules for extending XHTML to support RDF W3C Recommendation 14 October 2008 This version: http://www.w3.org/TR/2008/REC-rdfa-syntax-20081014 Latest version: http://www.w3.org/TR/rdfa-syntax Previous version: http://www.w3.org/TR/2008/PR-rdfa-syntax-20080904 Diff from previous version: rdfa-syntax-diff.html Editors: Ben Adida, Creative Commons [email protected] Mark Birbeck, webBackplane [email protected] Shane McCarron, Applied Testing and Technology, Inc. [email protected] Steven Pemberton, CWI Please refer to the errata for this document, which may include some normative corrections. This document is also available in these non-normative formats: PostScript version, PDF version, ZIP archive, and Gzip’d TAR archive. The English version of this specification is the only normative version. Non-normative translations may also be available. Copyright © 2007-2008 W3C® (MIT, ERCIM, Keio), All Rights Reserved. W3C liability, trademark and document use rules apply. Abstract The current Web is primarily made up of an enormous number of documents that have been created using HTML. These documents contain significant amounts of structured data, which is largely unavailable to tools and applications. When publishers can express this data more completely, and when tools can read it, a new world of user functionality becomes available, letting users transfer structured data between applications and web sites, and allowing browsing applications to improve the user experience: an event on a web page can be directly imported - 1 - How to Read this Document RDFa in XHTML: Syntax and Processing into a user’s desktop calendar; a license on a document can be detected so that users can be informed of their rights automatically; a photo’s creator, camera setting information, resolution, location and topic can be published as easily as the original photo itself, enabling structured search and sharing. -
Atomic Spectroscopy Summary
ATOMIC SPECTROSCOPY SUMMARY TERM SYMBOLS Because the total angular momentum and energy commute, we can use the angular momentum (L) to label the energy states. Note that electron configurations are ambiguous in that we don’t specify which orbital or which spin each electron has. This means that there are a number of different sets of 푚ℓ and 푚푠 that are consistent with a given configuration. Why are there different energies? Because of electron/electron repulsion and spin-orbit coupling, the ways we can fill the orbitals DO NOT NESCESSARILLY have the same energy. (Remember that we talked about how Hund’s rules come from this. How spin up elelctrons interact less with other spin up electrons in the same subshell.) Components of a Term Symbol: 2푆+1 퐿퐽 RULES FOR TERM SYMBOLS Term Symbols are assigned based on two main rules: 1. Unsöld’s Rule: All filled shells/subshells are ignored when calculating L and S. Basically, all of the electrons will have their contributions to spin and orbital angular momentum canceled by other electrons in the same subshell. 2. “holes”: The state of the “hole” (an empty spot in an orbital where an electron could be but isn’t) is the same as the state of an electron. This means that when we look at a p5 we can pretend it is a p1. This is incredibly useful as it means that instead of 5 electrons to tinker with, you can just act like it is 1. CALCULATING L: L is the Total Angular Momentum L= (sum of ℓ values) ….(smallest positive difference of ℓ values) o 2 s electrons (different shells) L=0+0,…,0-0 L=0 o 1 d electron and 1 p electron L=2+1,…,2-1 L=3, 2, 1 S is the Total Spin S is the total spin quantum number of the electrons in an atom. -
Rdf Repository Replacing Relational Database
RDF REPOSITORY REPLACING RELATIONAL DATABASE 1B.Srinivasa Rao, 2Dr.G.Appa Rao 1,2Department of CSE, GITAM University Email:[email protected],[email protected] Abstract-- This study is to propose a flexible enable it. One such technology is RDF (Resource information storage mechanism based on the Description Framework)[2]. RDF is a directed, principles of Semantic Web that enables labelled graph for representing information in the information to be searched rather than queried. Web. This can be perceived as a repository In this study, a prototype is developed where without any predefined structure the focus is on the information rather than the The information stored in the traditional structure. Here information is stored in a RDBMS’s requires structure to be defined structure that is constructed on the fly. Entities upfront. On the contrary, information could be in the system are connected and form a graph, very complex to structure upfront despite the similar to the web of data in the Internet. This tremendous potential offered by the existing data is persisted in a peculiar way to optimize database systems. In the ever changing world, querying on this graph of data. All information another important characteristic of information relating to a subject is persisted closely so that in a system that impacts its structure is the reqeusting any information of a subject could be modification/enhancement to the system. This is handled in one call. Also, the information is a big concern with many software systems that maintained in triples so that the entire exist today and there is no tidy approach to deal relationship from subject to object via the with the problem. -
Review of Term Symbols Computation from Multi-Electron Systems for Chemistry Students Jamiu A
S O s Contemporary Chemistry p e s n Acce REVIEW ARTICLE Review of Term Symbols Computation from Multi-Electron Systems for Chemistry Students Jamiu A. Odutola* Department of Physics, Chemistry and Mathematics, Alabama Agricultural and Mechanical University, Normal AL 35762, USA Abstract We have computed the term symbols resulting from the coupling of angular momenta of both spin and orbital from the ground state electron configuration. Configurations of equivalent electrons present challenges and were handled by the group theoretical methods. Terms are the combined values of L and S while the combined values of L, S and J defines the level. Key Words: Terms, Term Symbols, Spectroscopic term symbols, State, Level, Sub-level, Equivalent electrons, Non-equivalent electrons, Orbital angular momentum, Spin angular momentum, Spin-Orbital angular momentum, Russell-Saunders Coupling, LS coupling, j-j coupling and multiplicity. Introduction four quantum numbers (n, l, ml, ms). The first three quantum numbers in the set describes the spatial distribution and the Spectroscopic term symbols are very important in classifying last describes the spin state of the electron. n is the principal the electronic states of atoms and molecules particularly in quantum number and it describes the size or the energy level physical and inorganic chemistry [1-4]. There is a vast amount of the shell (or atom). l is the azimuthal or angular momentum of information on the topic of term symbols and techniques quantum number and it describes the shape of the orbital for obtaining these terms in the literature. Many authors gave or the subshell. m is the magnetic quantum number and it credit to such textbooks as Cotton and Wilkinson [5] as well as l describes the spatial orientation or direction of the orbital. -
Robust Web Content Extraction Marek Kowalkiewicz Maria E
Robust Web Content Extraction Marek Kowalkiewicz Maria E. Orlowska Tomasz Kaczmarek Witold Abramowicz Department of Management Department of Information Department of Management Department of Management Information Systems Technology and Electrical Information Systems Information Systems The Poznan University of Engineering The Poznan University of The Poznan University of Economics The University of Economics Economics Al. Niepodleglosci 10 Queensland Al. Niepodleglosci 10 Al. Niepodleglosci 10 60-967 Poznan, Poland Brisbane, St. Lucia 60-967 Poznan, Poland 60-967 Poznan, Poland +48 (61) 8543631 QLD 4072, Australia +48 (61) 8543631 +48 (61) 8543381 +61 (7) 33652989 [email protected] [email protected] [email protected] [email protected] ABSTRACT There is a number of technologies to extract information from We present an empirical evaluation and comparison of two webpages. For a state of the art analysis, see previously content extraction methods in HTML: absolute XPath expressions mentioned paper [2] and an extensive study by Laender et al. [3]. and relative XPath expressions. We argue that the relative XPath Robustness of content extraction methods, with a focus on XPath, expressions, although not widely used, should be used in has been presented in a work by Abe and Hori [1]. The authors preference to absolute XPath expressions in extracting content proposed four content anchoring approaches and tested them on from human-created Web documents. Evaluation of robustness documents from four Web sites. The samples used in theory study covers four thousand queries executed on several hundred were too small to be statistically valid. However the authors make webpages. We show that in referencing parts of real world a significant step towards establishing an understanding of the dynamic HTML documents, relative XPath expressions are on applicability of content extraction methods in real world Web average significantly more robust than absolute XPath ones. -
Synthesis, Structure and Bonding of Actinide Disulphide Dications in the Gas Phase
Synthesis, structure and bonding of actinide disulphide dications in the gas phase Ana F. Lucena,1 Nuno A. G. Bandeira,2,3,4,* Cláudia C. L. Pereira,1,§ John K. Gibson,5 Joaquim Marçalo1,* 1 Centro de Ciências e Tecnologias Nucleares, Instituto Superior Técnico, Universidade de Lisboa, 2695- 066 Bobadela LRS, Portugal 2 Institute of Chemical Research of Catalonia (ICIQ), Barcelona Institute of Technology (BIST), 16 – Av. Països Catalans, 43007 Tarragona, Spain 3 Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais 1, 1049-001 Lisboa, Portugal 4 Centro de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal 5 Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA § Present address: REQUIMTE, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica, Portugal * Corresponding authors: Nuno A. G. Bandeira, email: [email protected]; Joaquim Marçalo, email: [email protected] Abstract 2+ Actinide disulphide dications, AnS2 , were produced in the gas phase for An = Th and Np by reaction of An2+ cations with the sulfur-atom donor COS, in a sequential abstraction process of two sulfur atoms, as examined by FTICR mass spectrometry. For An = Pu and Am, An2+ ions were unreactive with COS and did not yield any sulphide species. High level multiconfigurational (CASPT2) calculations were performed to assess the structures and 2+ bonding of the new AnS2 species obtained for An = Th, Np, as well as for An = Pu to examine trends along the An series, and for An = U to compare with a previous experimental study and 2+ DFT computational scrutiny of US2 . -
Alkali Metal Spectra
____________________________________________________________________________________________________ Subject Chemistry Paper No and Title 8 and Physical Spectroscopy Module No and Title 8: Alkali metal spectra Module Tag CHE_P8_M8 CHEMISTRY PAPER No. : 8 (PHYSICAL SPECTROSCOPY) MODULE No. : 8 (ALKALI METAL SPECTRA) ____________________________________________________________________________________________________ TABLE OF CONTENTS 1. Learning Outcomes 2. Introduction 3. Multi-electron Atoms 4. Electron Orbitals 5. Alkali Metal Spectra 6. Summary CHEMISTRY PAPER No. : 8 (PHYSICAL SPECTROSCOPY) MODULE No. : 8 (ALKALI METAL SPECTRA) ____________________________________________________________________________________________________ 1. Learning Outcomes In this module, you will study about the failures of the Bohr theory, which led to the formulation of the quantum theory. You will understand how the new theory could explain the fine structure in the spectra of hydrogen and hydrogen-like ions, and how this theory can be extended to atoms which have a single electron in their outermost shell, i.e. the alkali metal atoms. You should also be able to write the term symbols for simple one-electron systems. 2. Introduction Bohr’s model could only explain the line spectra of hydrogen and hydrogen-like ions. However, it did not even attempt to explain the spectra of multi-electron atoms. Even in the case of hydrogen, higher resolution shows that each line is split into a doublet, which the Bohr theory was clearly unable to explain. Clearly, the Bohr theory was inadequate and a better, universally applicable, theory was required. 3. Multi-electron Atoms The problem with multi-electron atoms is that, not only are there several electrons getting attracted to the same nucleus, they are repelling each other as well. This repulsion is much harder to deal with. -
CURIE Syntax 1.0 CURIE Syntax 1.0
CURIE Syntax 1.0 CURIE Syntax 1.0 CURIE Syntax 1.0 A syntax for expressing Compact URIs W3C Working Draft 26 November 2007 This version: http://www.w3.org/TR/2007/WD-curie-20071126 Latest version: http://www.w3.org/TR/curie Previous version: http://www.w3.org/TR/2007/WD-curie-20070307 Diff from previous version: curie-diff.html Editors: Mark Birbeck, x-port.net Ltd. Shane McCarron, Applied Testing and Technology, Inc. This document is also available in these non-normative formats: PostScript version, PDF version. The English version of this specification is the only normative version. Non-normative translations may also be available. Copyright © 2007 W3C® (MIT, ERCIM, Keio), All Rights Reserved. W3C liability, trademark and document use rules apply. Abstract The aim of this document is to outline a syntax for expressing URIs in a generic, abbreviated syntax. While it has been produced in conjunction with the HTML Working Group, it is not specifically targeted at use by XHTML Family Markup Languages. Note that the target audience for this document is Language designers, not the users of those Languages. Status of this Document This section describes the status of this document at the time of its publication. Other documents may supersede this document. A list of current W3C publications and the latest revision of this technical report can be found in the W3C technical reports index at http://www.w3.org/TR/. - 1 - Table of Contents CURIE Syntax 1.0 This document is an updated working draft based upon comments received since the last draft. -
A. General (10 Points) 2 Points Each ___B. Configurations & Term
Your name __________________ Grade this page___ Chem 104A - Midterm I Answer Key closed text, closed notes, no calculators There are 70 total points. General advice - if you are stumped by one problem, move on to finish other problems and come back later if time permits. You may use the whole class period. A. General (10 points) 2 Points Each ____ True or false (Enter T or F on line) next to statement: __F__ 1. A 4pz orbital has two radial nodes and 2 angular nodes. It has one angular node – the xy plane. __F__ 2. If the principal quantum number is 3, the orbital shape quantum number (l) can be 0, 1, 2, 3, or 4. The orbital quantum number can only go as high as n-1=l=2; a 3d orbital. __F__ 3. The ratio of the ionization energy for He+ to H is 2:1. The ionization energy goes as Z2, thus the ratio is 4:1. __F__ 4. The ground state of an atom comes from the term with the lowest multiplicity. highest multiplicity __F__ 5. A proper group always has an identity element and a zero element. no need for a zero element B. Configurations & Term Symbols (10 points) 2 Points Each ____ 1. Write out the lowest energy electronic configuration for elemental V. You can use [Ar] for the closed inner shells. [Ar]4s23d 3 2. Write out the symbol for the lowest energy term (circle the multiplicity): A term is a collection of levels with the same L and S. max MS = 3/2 -> S=3/2; max ML=2+1+0 = 3 -> L=3 -> ‘F’ symbol 2S+1L -> 4F 3.