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|a 9781461339212
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|a 10.1007/978-1-4613-3921-2
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|a (OCoLC)spr840282598
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|a (OCoLC)840282598
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|a spr10.1007/978-1-4613-3921-2
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|a QD450-882
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| 100 |
1 |
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|a Zahradník, Rudolf.
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| 245 |
1 |
0 |
|a Elements of Quantum Chemistry /
|c by Rudolf Zahradník, Rudolf Polák.
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| 260 |
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|a Boston, MA :
|b Springer US,
|c 1981.
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| 300 |
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|a 1 online resource (462 pages)
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| 336 |
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|a text
|b txt
|2 rdacontent.
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| 337 |
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|a computer
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|a online resource
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|2 rdacarrier.
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|a 1. Introduction -- 2. A brief comment on the development of the theory of the chemical bond -- 3. The time-independent Schrödinger equation -- 3.1 Introduction of the equation -- 3.2 Formulation of the Schrödinger equation for simple systems -- 3.3 Examples of the solution of the Schrödinger equation -- References -- 4. Mathematics and logic of quantum mechanics -- 4.1 Linear operators and their properties -- 4.2 Axiomatic foundation of quantum mechanics -- 4.3 Consequences of the axiomatic system -- 4.4 Constants of motion. The Pauli principle -- 4.5 Matrix representation of operators and operations with matrices -- 4.6 Approximate solution of the Schrödinger equation: variation and perturbation methods -- References -- 5. Basic approximations in the theory of the chemical bond -- 5.1 Introductory comments -- 5.2 Neglecting of non-electrostatic interactions -- 5.3 The Born-Oppenheimer and adiabatic approximations -- 5.4 The method of configuration interaction -- 5.5 The independent electron model (one-electron approximation) -- 5.6 The method of molecular orbitals as linear combinations of atomic orbitals -- References -- 6. Symmetry in quantum chemistry -- 6.1 Introduction -- 6.2 Symmetry transformations of the Hamiltonian -- 6.3 The principal symmetry groups and their notation -- 6.4 Matrix representation of symmetry groups -- 6.5 Selection rules for matrix elements -- 6.6 Symmetry and hybrid orbitals -- 6.7 Spin and spatial symmetry of many-electron systems -- 6.8 Perturbation treatment for symmetrical systems -- References -- 7. Atomic orbitals (AO) and molecular orbitals (MO) -- 7.1 The significance of hydrogen type orbitals; atomic orbitals -- 7.2 Hybridization -- 7.3 Molecular orbitals -- References -- 8. Many-electron atoms -- 8.1 The one-electron approximation and the periodic system of the elements -- 8.2 The total angular momentum -- References -- 9. Diatomic molecules -- 9.1 Introductory comments; the hydrogen molecular ion, H2+ -- 9.2 The H2 molecule -- 9.3 Calculation of the molecular integrals -- 9.4 General diatomic molecules and correlation diagrams -- References -- 10. Calculation methods in the theory of the chemical bond -- 10.1 Introductory remarks -- 10.2 All-valence electron MO-LCAO methods -- 10.3?-Electron theory -- 10.4 The FE-MO method -- 10.5 Valence bond theory (VB method) -- 10.6 The crystal field and ligand field theories -- References -- 11. Use of the solution to the Schrödinger equation -- 11.1 Quantities related to the molecular energy (the total electron energy, ionization potential, electron affinity, excitation energy) -- 11.2 Quantities derived from the wave function -- References -- 12. Examples of the study of polyatomic molecules -- 12.1 Introductory comments -- 12.2 Inorganic compounds -- 12.3 Organic compounds -- 12.4 Examples of systems studied in biochemistry -- References -- 13. Molecular spectroscopy -- 13.1 Phenomenological description -- 13.2 Excitation within a single electronic level -- 13.3 Excitation within the framework of several electronic levels -- References -- 14. Magnetic properties of molecules -- References -- 15. Thermochemical properties and molecular stability -- 15.1 Heats of formation and atomization -- 15.2 Delocalization energies of conjugated compounds -- 15.3 Stabilization of coordination compounds -- Reference -- 16. Chemical reactivity -- 16.1 Introductory comments -- 16.2 Empirical approach -- 16.3 Theoretical approach -- 16.4 Calculations of relative equilibrium and rate constants -- 16.5 Compromise approach: the quantum chemical treatment -- References -- 17. Weak interactions -- 17.1 Introduction -- 17.2 van der Waals interaction between a pair of linear oscillators -- 17.3 Various means of calculating intermolecular interaction energies -- 17.4 Application of weak interactions from the point of view of physical chemistry -- References.
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| 650 |
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|a Chemistry.
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| 650 |
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|a Physical organic chemistry.
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| 650 |
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7 |
|a Chemistry.
|2 fast
|0 (OCoLC)fst00853344.
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| 650 |
|
7 |
|a Physical organic chemistry.
|2 fast
|0 (OCoLC)fst01715687.
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| 700 |
1 |
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|a Polák, Rudolf.
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| 776 |
0 |
8 |
|i Printed edition:
|z 9781461339236.
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| 856 |
4 |
0 |
|u https://colorado.idm.oclc.org/login?url=http://link.springer.com/10.1007/978-1-4613-3921-2
|z Full Text (via Springer)
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| 956 |
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|b Springer Nature - Springer Book Archive - Springer Chemistry and Material Science
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|a Chemistry & Material Science
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