Ideas of Quantum Chemistry P2 ppt
Ideas of Quantum Chemistry P2 ppt
... 74213.11.1PaulihardnessofthevanderWaalssurface 74313.11.2Quantumchemistryofconfinedspace–thenanovessels 74313.12Synthonsandsupramolecularchemistry 74413.12.1Boundornotbound 74513.12.2 Distinguished role of the ... Inductionenergynon-additivity 73513.9.5 Additivityofthesecond-orderdispersionenergy 74013.9.6 Non-additivityofthethird-orderdispersioninteraction 741ENGINEERING OF INTERMOLECULAR INTERACTIONS 74113.10Noblegasinteraction ... XVIContents13.9 Non-additivityofintermolecularinteractions 72613.9.1 Many-bodyexpansionofinteractionenergy 72713.9.2 Additivityoftheelectrostaticinteraction 73013.9.3 Exchangenon-additivity...
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Ideas of Quantum Chemistry P6 pptx
... ismean value of measurementsFig. 1.9. The results of measurements of a quantity A are the eigenvalues of the operatorˆA: E1and E2.Postulate V (spin angular momentum)spinSpin of elementary ... systems.161. The Magic of Quantum Mechanicsmoving along a single coordinate axis x (the mathematical foundations of quantum mechanics are given in Appendix B on p. 895).Postulate I (on the quantum mechanical ... 863.201. The Magic of Quantum Mechanicsψ∗φ dτ ≡ψ|φ Scalar product of two functionsψ∗ˆAφ dτ ≡ψ|ˆAφScalar product of ψ andˆAφ oror ψ|ˆA|φ a matrix element of the operatorˆAˆQ...
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Ideas of Quantum Chemistry P8 pptx
... and some of the inequalities they have to fulfil. The the-orem pertains to the basic logic of the measurements and is valid independently of the kind of particles and of the nature of their interaction. ... Copenhagen for quantum mechanics was like Rome forcatholics, and Bohr played the role of the president of the Quantum Faith Con-gregation.52The picture of the world that emerged from quantum mechanics ... discussions.361. The Magic of Quantum Mechanicswhere X means the mean value of many measurements of the quantity X.Thestandard deviation A represents the width of the distribution of A, i.e. measures...
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Ideas of Quantum Chemistry P16 pptx
... abyss of the sea without a bottom.22The presence of the Dirac sea makes the Dirac the-ory, in fact, a theory of an infinite number of particles, whereas formally it wasonly a theory of a single ... CALCULATION OF THE GROUND STATE OF THEHYDROGEN-LIKE ATOM WITHIN DIRAC THEORYMatrix form of the Dirac equationWe will use the Dirac equation (3.59). First, the basis set composed of two bispinorswill ... on,e.g., the number of dimensions of our space or something similar. However, one of the most precise experiments ever made by humans gave2920023193043737 ±00000000000082 instead of 2. Therefore,...
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Ideas of Quantum Chemistry P25 pptx
... disposal all the necessary solutions of eq. (5.16). The eigenfunctions of theˆH(0)operator appeared as a consequence of using them as the complete set of functions (e.g., in expanding ψ(1)k). ... ψk(λ) are analytical functions of λ (p. 205). In this mathematical aspect of the physical problem we may treat λas a complex number. Then the radius of convergence ρ of the perturbational serieson ... approach, insuranceestimates your loss by averaging over similar losses of others. A student score in quantum chemistry isoften close to its a posteriori estimation from his/her other scores,...
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Ideas of Quantum Chemistry P27 ppt
... describe future vibrations of the molecule (changes of R) as well as its rotations (changes of the direction of R).A simple analogyLet us stop for a while to catch the sense of the adiabatic approximation.To ... PES, for the motion of the nuclei, rep-resents one of the most important ideas in chemistry. This concept makes possiblecontact with what chemists call the spatial “structure” of a molecule.It ... plays the role of the potentialenergy curve for the motion of the nuclei.The above equation, and therefore alsothe very notion of the potential energy curve for the motion of the nuclei ap-pears...
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Ideas of Quantum Chemistry P31 pptx
... has to be convex as a function of the positions of the nuclei.6. Please choose the wrong answer. As a result of the rotational excitation J → (J +1) of amolecule of length R:a) the angular momentum ... func-tion in the form of a product of an electronic function and a function describing themotion of the nuclei; c) leads to the notion of the potential energy curve for the motion of the nuclei; d) ... nuclear forces into account (an outline). At large R, of the order of nanome-ters, we have Coulombic repulsion, at distances of the order of femtometers the internuclear attractiveforces (called...
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Ideas of Quantum Chemistry P33 ppt
... afunction of the configuration of the nuclei. Our motivation is as follows:• economy of computation: ab initio calculations of the electronic energy for largermolecules would have been many orders of ... oligopeptide the num-ber of conformations is of the order36 of 1020, and for a hundred amino acids –35Wijnand Schepens, PhD thesis, University of Gand, 2000.36The difficulty of finding a particular ... encountered. A single grain of sand hasa diameter of about 1 mm. Let us try to align 1020 of such sand grains side by side. What will thelength of such a chain of grains be? Let us compute:...
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Ideas of Quantum Chemistry P34 pptx
... bondOne of the molecules is a donor, the other is an acceptor of a proton, Fig. 7.10.a.A local minimum of smaller stability appears when one of the water moleculesserves as a donor of two protons, ... 7.10.a):• stretchingofthehydrogenbondO–H O(thevibrationoftwowatermoleculestreated as entities): 183 cm−1• bendingofthehydrogenbondO–H Ointheplaneofthefigure:345cm−1• bendingofthehydrogenbondO–H ... (X1X2X3N)Tdenotes the coordinates of all the N atoms (X1X2X3are the xy z coordinates of atom 1, X4X5X6are the x y z of atom 2, etc.), then −∂V∂X1is the x compo-nent of the force atom...
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Ideas of Quantum Chemistry P35 pptx
... correlation of motion of some atoms orgroups of atoms, i.e. the space correlation (“when this group of atoms is shifted tocorrelation andauto-correlationthe left, then another group is most often ... (1953)1087.3147. Motion of Nuclei(sometimes it takes months on the fastest computers of the world) and calculat-ing statistics of the number of accepted conformations as a function of energy, wearrive ... and night use of such random number generators as billiards, roulette or cards.Because of this, the idea and even the name of Monte Carlo has been accepted inmathematics, physics, chemistry and...
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