05137nam 2200577 450 991083059270332120230801233455.01-119-01957-51-119-01955-91-119-01956-7(CKB)3710000000222714(EBL)1767029(MiAaPQ)EBC1767029(OCoLC)887802792(EXLCZ)99371000000022271420140831e20122000 uy 0engur|n|---|||||rdacontentrdamediardacarrierMolecular electronic-structure theory /Trygve Helgaker, Poul Jorgensen, Jeppe OlsenChichester, England :John Wiley & Sons Ltd.,2012.©20001 online resource (940 p.)Description based upon print version of record.0-471-96755-6 1-118-53147-7 Includes bibliographical references and index.Cover; Title Page; Copyright; Contents; Preface; Overview; Programs used in the preparation of this book; 1 Second Quantization; 1.1 The Fock space; 1.2 Creation and annihilation operators; 1.2.1 Creation operators; 1.2.2 Annihilation operators; 1.2.3 Anticommutation relations; 1.3 Number-conserving operators; 1.3.1 Occupation-number operators; 1.3.2 The number operator; 1.3.3 Excitation operators; 1.4 The representation of one- and two-electron operators; 1.4.1 One-electron operators; 1.4.2 Two-electron operators; 1.4.3 The molecular electronic Hamiltonian1.5 Products of operators in second quantization1.5.1 Operator products; 1.5.2 The canonical commutators; 1.6 First- and second-quantization operators compared; 1.7 Density matrices; 1.7.1 The one-electron density matrix; 1.7.2 The two-electron density matrix; 1.7.3 Density matrices in spin-orbital and coordinate representations; 1.8 Commutators and anti commutators; 1.9 Nonorthogonal spin orbitals; 1.9.1 Creation and annihilation operators; 1.9.2 One- and two-electron operators; 1.9.3 Biorthogonal operators; References; Further reading; Exercises; Solutions; 2 Spin in Second Quantization2.1 Spin functions2.2 Operators in the orbital basis; 2.2.1 Spin-free operators; 2.2.2 Spin operators; 2.2.3 Mixed operators; 2.3 Spin tensor operators; 2.3.1 Spin tensor operators; 2.3.2 Creation and annihilation operators; 2.3.3 Two-body creation operators; 2.3.4 Excitation operators; 2.3.5 Singlet excitation operators; 2.4 Spin properties of determinants; 2.4.1 General considerations; 2.4.2 Spin projection of determinants; 2.4.3 Total spin of determinants; 2.5 Configuration state functions; 2.6 The genealogical coupling scheme; 2.6.1 Representations of determinants and CSFs2.6.2 Genealogical coupling2.6.3 Coupling coefficients; 2.6.4 An example: three electrons in three orbitals; 2.6.5 Completeness and orthonormality; 2.6.6 Transformations between determinant and CSF bases; 2.6.7 Genealogical coupling of operators; 2.7 Density matrices; 2.7.1 Orbital-density matrices; 2.7.2 Spin-density matrices; 2.7.3 Density functions; References; Further reading; Exercises; Solutions; 3 Orbital Rotations; 3.1 Unitary transformations and matrix exponentials; 3.1.1 Matrix exponentials; 3.1.2 Exponential representations of unitary matrices; 3.1.3 Special unitary matrices3.1.4 Orthogonal matrices3.1.5 Evaluation of matrix exponentials; 3.1.6 Nonunitary transformations; 3.2 Unitary spin-orbital transfonnations; 3.2.1 Unitary matrix expansions of creation and annihilation operators; 3.2.2 Exponential unitary transfonnations of the elementary operators; 3.2.3 Exponential unitary transfonnations of states in Fock space; 3.3 Symmetry-restricted unitary transfonnations; 3.3.1 The need for symmetry restrictions; 3.3.2 Symmetry restrictions in the spin-orbital basis; 3.3.3 Symmetry restrictions in the orbital basis; 3.4 The logarithmic matrix function3.4.1 Definition of the logarithmic matrix functionAb initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods.This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include:* Second quantization with spin adaptation* Gaussian basis sets and molecular-integral evaluation* HMolecular structureElectronic structureMolecular structure.Electronic structure.541.28Helgaker Trygve597004Jørgensen Poul1944-Olsen JeppeMiAaPQMiAaPQMiAaPQBOOK9910830592703321Molecular electronic-structure theory2258747UNINA02591nam 22004093a 450 991083188020332120250203235540.097838630928943863092899(CKB)4950000000289987(ScCtBLL)ea19a5e0-ce12-4809-9aa1-4a997d455ebf(EXLCZ)99495000000028998720250203i20142021 uu enguru||||||||||txtrdacontentcrdamediacrrdacarrierThe Bible and Children in AfricaLovemore Togarasei, Joachim Kügler, Solomon Olusola AdemilukaVolume 17[s.l.] :Bamberg University Press,2014.1 online resource (1 p.)Bible in Africa StudiesThe relationship between the Bible and Children in Africa is a topic of highest relevance. This book is treating it in two main perspectives which often are intertwined: ' The exegetical perspective "Children in the Bible" is dealing with the concepts of childhood in biblical texts, asking for example: How are children conceived in different texts. What is their status in family, society and church? What is their relation to God? What is the metaphoric use of childhood in biblical soteriology? What is the function and meaning of calling adult persons "children" (of God, or of the Apostle)? ' The contextual perspective "African children of today and the Bible" is dealing with the different life settings African children find themselves in and how the Bible is present in these life settings. Here the questions for example are: What is the status of children in family and society? How are traditional concepts of childhood changing under the conditions of poverty, HIV/AIDS and violence? How are the ideas and ideals of childhood influenced by the Bible? What is the role of the Bible in child-education? Can children's rights be established with help of the Bible? This volume of BiAS 17 is collecting the papers presented at the 2012 BiAS meeting in Gaborone, Botswana, with some additional contributions.Bible in Africa StudiesSocial Science / Sociology of ReligionbisacshSocial sciencesSocial Science / Sociology of ReligionSocial sciences.Togarasei Lovemore1765079Kügler JoachimAdemiluka Solomon OlusolaScCtBLLScCtBLLBOOK9910831880203321The Bible and Children in Africa4318481UNINA