Ideas of Quantum Chemistry P112 pps
Ideas of Quantum Chemistry P112 pps
... the motion of the nu-clei 228diagram of Jabło´nski 391diamagnetic effect 668diamagnetic spin–orbit contribution 669digonal hybridization 408dilation of time 104dimension of atomic orbital ... 734teleportation 47template interaction 751tetrahedral hybridization 408theorem of Brillouin 527theorem of Koopmans 393theory of resonance 521thermalization 307thermodynamic minimum 292THG 646three-body ... Theory(SAPT) 710symmetry C 68symmetry forcing 710symmetry of division into subsystems 492symmetry of Hamiltonian 57symmetry of wave function 33symmetry orbital 435symmetry P 65synthon...
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Ideas of Quantum Chemistry P1 ppsx
... IDEAS OF QUANTUM CHEMISTRY CONTENTSIntroduction XXI1. TheMagicofQuantumMechanics 11.1 Historyofarevolution 41.2 Postulates 151.3 TheHeisenberguncertaintyprinciple ... 732.2.3 Ananalogy 75VII...
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Ideas of Quantum Chemistry P10 pps
... necessary for understanding quantum chemistry. What is needed?• Postulates of quantum mechanics, Chapter 1 (necessary).• Matrix algebra, Appendix A, p. 889 (advised).• Centre -of- mass separation, Appendix ... as of one of its components, denoted byˆJz) commute. Oneis able, therefore, to measure simultaneously the energy, the square of to-tal angular momentum as well as one of the components of ... in-formally professor, formallyonly the assistant of DavidHilbert at the University of Göttingen (in the first quar-ter of the twentieth centurywomen were not allowed tobe professors in Germany).Her...
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Ideas of Quantum Chemistry P11 ppsx
... FUNCTIONS OF CLASS QThe postulates of quantum mechanics, especially the probabilistic interpretation of the wave function given by Max Born, limits the class of functions allowed (to“class Q”, or quantum ).Any ... square of the spinS2and one of its components Sz.2.1.11 INDICES OF SPECTROSCOPIC STATESIn summary, assumptions about the homogeneity of space and time, isotropy of space and parity conservation ... (Appendix C)• the values of S2(traditionally one gives the multiplicity 2S +1) and Sz.16 Of the symmetry group composed of the symmetry operations mentioned above.2.1 Symmetry of the Hamiltonian...
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Ideas of Quantum Chemistry P14 ppsx
... separation t =t=0.3.1 A glimpse of classical relativity theory97Galileo Galilei (1564–1642), Italianscientist, professor of mathemat-ics at the University of Pisa. Onlythose who have visited ... specialized in the precise measurements of the speed of light.His older colleague Edward Williams Mor-ley was American physicist and chemist, pro-fessor of chemistry at Western Reserve Uni-versity ... preciselywhat is called the universality of the speed of light. Now, let us make a bargainwith Nature. We are hurtling in the train with the speed of light v = c and walkingalong the corridor...
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Ideas of Quantum Chemistry P23 pps
... linear combination of the hydrogen atom orbitals (ˆH is the Hamiltonian,ˆJ2is the operator of the square of the angular momentum,ˆJzis the operator of thez-component of the angular momentum):a) ... the energy of the levels will:a) stay the same; b) decrease four times; c) increase twice; d) decrease twice.2. Tunnelling of a particle through a system of two rectangular barriers of height ... separating the centre -of- mass motion (Appendix I on p. 971) we obtain an equation of motion for a single particle of mass equal to the reduced mass μ moving on a sphere of radius R (position...
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Ideas of Quantum Chemistry P28 pps
... coordinate system (SFCS) is composed of: • the kinetic energy of the centre of mass,• the rotational energy of the whole molecule,• the kinetic energy of the internal motions (“vibrations”),• ... director of the EcolePolytechnique in Paris. In 1829 Coriolis introduced the notion of work, the equivalence of work andenergy, and also a coupling of rotation and vibrations.2426. Separation of ... space (left). The origin of the BFCS is located in the centre of mass of the molecule (right). The centre of mass is shown by the vector RCMfrom the SFCS. The nuclei of the atoms are indicated...
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Ideas of Quantum Chemistry P29 ppsx
... characterized bythe density of states (the number of states per unit energy) as a function of en-ergy. This may cause some confusion, because the number of continuum states indensity of statesany energy ... atthe University of Chicago. Franck also partici-pated in the Manhattan Project. As a freshmanat the Department of Law at the University of Heidelberg he made the acquaintance of thestudent ... Separation of Electronic and Nuclear Motionsity. Therefore, the middle part of the above formula for kinetic energy representsan analogue of mv22and the last part is an analogue of p22m.It...
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Ideas of Quantum Chemistry P30 ppsx
... let us ignore the quantum nature of these vibrations56).56Electronic energy hypersurfaces represent the potential energy surface (PES) for the motion of the nuclei. In the quantum mechanical ... set) of the system: the3s orbital of Na (when the electron resides on Na; we have atoms) denoted by |3sand the 3pzorbital of Cl (when the electron is on Cl; we have ions, z is the axis of ... model of electron transfer in the NaCl molecule. R is the internucleardistance. (a) The mean values of the Hamiltonian with two diabatic states: one (light gray) being the3s atomic orbital of...
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Ideas of Quantum Chemistry P37 pps
... orbitalapproach is the “daily bread” of quantum chemistry. It is a sort of standard method, and thestandards have to be learnt.What is needed?• Postulates of quantum chemistry (Chapter 1, necessary).• ... is the one of all square-integrable functions, variablesis the set of the functions with variables as those of thesolution of Schrödinger equation, ψ,andantisymis the set of the functions ... physi-cist, for 30 years a professor and dean at thePhysics Department of the Massachusetts In-stitute of Technology, then at the University of Florida Gainesville and the Quantum The-ory Project...
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