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QUANTUM CHEMISTRY AND CHEMICAL ENGINEERING - EXAMPLE 31.5 : In a wavefunction, let P(x) = A cos kx + B sin kx. By using the boundary conditions of x = 0 and x = l, where P(0) = P(l) = 0, prove by mathematical calculation that P(x) = B sin (npx / l) where p = 22 / 7 approximately, n is a rounded number. A, B and k are constants.

QUANTUM CHEMISTRY AND CHEMICAL ENGINEERING - EXAMPLE 31.6 : In N + 1 Rule in Quantum Chemistry, whenever a spin 1 / 2 nucleus is adjacent to N other nuclei, it is split into N + 1 distinct peaks. In 1 peak or singlet, there is only 1 magnitude. In 2 peaks or doublet, the ratio of magnitude of each peak is 1 : 1. In 3 peaks or triplet, the ratio of magnitude of each peak is 1 : 2 : 1. In 4 peaks or quartet, the ratio of magnitude of each peak is 1 : 3 : 3 : 1. In 5 peaks or quintet, the ratio of magnitude of each peak is 1 : 4 : 6 : 4 : 1. (a) By using binomial coefficients or Triangle of Pascal find the ratio of magnitude of each peak if 6 peaks exists. (b) How many adjacent nuclei are available in a spin 1 / 2 nucleus in such situation of 6 peaks?

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QUANTUM CHEMISTRY AND CHEMICAL ENGINEERING - EXAMPLE 31.7 : (a) The correct statement about both the average value of position () and momentum (

) of a 1-dimensional harmonic oscillator wavefunction is =

= 1 - x. Find the value of x. (b) The probabilities of finding a particle around points A, B and C in the wavefunction y = f(x) are P(A), P(B) and P(C) respectively. Coordinates are A (3,5), B (4,-10) and C (6,7). Arrange P(A), P(B) and P(C) in term of a < b < c, when | y-coordinate | signifies the probability.

QUANTUM CHEMISTRY AND CHEMICAL ENGINEERING - EXAMPLE 31.8 : (a) Acceptable wavefunction in quantum mechanics in the range of : negative infinity < x < positive infinity, vanishes at least at one boundary. Which of the following is the wavefunction or are the wavefunctions of acceptable theory : P = x, P = | x |, P = sin x, P = exp (-x), P = exp (-| x |)? State the reason. (b) Let linear momentum operator P = -ih d / dz. The wavefunction is S = exp (-ikz) where i x i = -1, k and h are constants. Find the linear momentum of such wavefunction by using the term P x S.

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Question 112 - In quantum computing, let the amplitude A = a | 0 > + b | 1 >, | a | | a | + | b | | b | = 1. Find the values of b if A = 0.8 | 0 > + b | 1 >.

QUANTUM CHEMISTRY AND CHEMICAL ENGINEERING - EXAMPLE 31.9 : When an algebraic product is defined on the space, the Lie bracket is the commutator [x,y] = xy - yx according to Lie algebra in mathematics. If [p,x] f(x) = px f(x) - xp f(x), p = -ih d / dx, find the value of [p,x] in term of i and h.

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QUANTUM CHEMISTRY AND CHEMICAL ENGINEERING - EXAMPLE 31.10 : There are 6 spin orbitals in p subshell in a ground state carbon atom. Only 2 electrons fill the p subshell. Number of different ways for n electrons to occupy the k spin orbitals are k! / [ (n!) (k-n)! ]. Find the number of different configurations of electrons to occupy the p subshell in a carbon atom.

QUANTUM COMPUTING - EXAMPLE 32.1 : In quantum computing, let the amplitude A = a | 0 > + b | 1 >, | a | | a | + | b | | b | = 1. Find the values of b if A = 0.8 | 0 > + b | 1 >.