WORKSHEET of physical chemistry I: CHEMICAL STRUCTURE and BONDING IGMA SANJAYA and DIAN NOVITA. Explain the importance of using quantum mechanics to the behaviour of elementary particles. Write the postulates of quantum mechanics and make a summary of the consequences of its use.
WORKSHEET of physical chemistry I: CHEMICAL STRUCTURE and BONDING IGMA SANJAYA and DIAN NOVITA. Explain the importance of using quantum mechanics to the behaviour of elementary particles. Write the postulates of quantum mechanics and make a summary of the consequences of its use.
WORKSHEET of physical chemistry I: CHEMICAL STRUCTURE and BONDING IGMA SANJAYA and DIAN NOVITA. Explain the importance of using quantum mechanics to the behaviour of elementary particles. Write the postulates of quantum mechanics and make a summary of the consequences of its use.
STUDENT WRKSHEET OF PHYSICAL CHEMISTRY I: CHEMICAL STRUCTURE & BONDING
IGMA SANJAYA & DIAN NOVITA
INTRODUCTION TO QUANTUM CHEMISTRY Basic Competence : Understanding the principle of quantum chemistry Indicator : 1. To explain the importance of using quantum mechanics to the behaviour of elementary particles. 2. To distinguish the time-dependent with time independent Schrodinger equation ================================================================================== WORKSHEET 002 1. Write down the Schrodinger equation as the basis of quantum chemistry!
2. We know the time-dependent Schrodinger equation and the time-independent Schrodinger equation. a. Write down the two forms of the Schrodinger equation! The time-dependent Schrodinger equation The time-independent Schrodinger equation
b. Explain the differences in the use of the time-dependent Schrodinger equation and the time-independent Schrodinger equation! The time independent Schrodinger equation for a particle of mass m moving in one dimension with energy E in a system that does not change with time (for instance its volume remains constant). The factor U(x) is the potential energy of the particle at the point x, because the total energy E is the sum of potential and kinetic energy of the particle. The potential energy term does not depend on time. But on The time dependent Schrodinger equation, The potential energy depends on space and time.
H E STUDENT WRKSHEET OF PHYSICAL CHEMISTRY I: CHEMICAL STRUCTURE & BONDING IGMA SANJAYA & DIAN NOVITA 3. Write the postulates of quantum mechanics and make a summary of the consequences of its use! Postulate I The state of a quantum mechanical system is completely specified by a function that depends on the coordinates of the particle(s) and on time. This function, called the wave function or state function, has the important property that is the probability that the particle lies in the volume element located at at time .
Summary of the consequences: Since the probability of a particle being somewhere in space is unity, the integration of the wavefunction over all space leads to a probability of 1. That is, the wavefunction is normalized:
In order for Y (x,t) to represent a viable physical state, certain conditions are required: 1. The wavefunction must be a single-valued function of the spatial coordinates. (single probability for being in a given spatial interval) 2. The first derivative exists in order to satisfy the Schrodinger equation. 3. The wavefunction cannot have an infinite amplitude over a finite interval. This would preclude normalization over the interval.
Postulate II To every observable in classical mechanics there corresponds a linear operator, Hermitian operator in quantum mechanics.
Summary of the consequences: This postulate comes about because of the considerations raised in hermitian operator. if we require that the expectation value of an operator is real, then must be a Hermitian operator. Some common operators occuring in quantum mechanics. Quantum mechanical operators are classified as Hermitian operators as they are analogs of Hermitian matrices, that are defined as having only real eigenvalues. Also, the eigenfunctions of Hermitian operators are orthogonal.
Postulate III In any measurement of the observable associated with operator , the only values that will ever be observed are the eigenvalues , which satisfy the eigenvalue equation
Summary of the consequences: This postulate captures the central point of quantum mechanics. The values of dynamical variables can be quantized (although it is still possible to have a continuum of STUDENT WRKSHEET OF PHYSICAL CHEMISTRY I: CHEMICAL STRUCTURE & BONDING IGMA SANJAYA & DIAN NOVITA eigenvalues in the case of unbound states). If the system is in an eigenstate of with eigenvalue , then any measurement of the quantity will yield . Although measurements must always yield an eigenvalue, the state does not have to be an eigenstate of initially. An arbitrary state can be expanded in the complete set of eigenvectors of ( as
An important second half of the third postulate is that, after measurement of yields some eigenvalues a i , the wavefunction immediately ``collapses'' into the corresponding eigenstate i (in the case that is a i degenerate, then becomes the projection of onto the degenerate subspace). Thus, measurement affects the state of the system. This fact is used in many elaborate experimental tests of quantum mechanics. The total wavefunction defining a given state of a particle need not be an eigenfunction of the operator (but no one can expand the wavefunction in terms of the eigenfunctions of the operator as a complete basis).
Postulate IV If a system is in a state described by a normalized wave function , then the average value of the observable corresponding to is given by
Summary of the consequences: Postulate 4 tells us how to calculate the average in a series of measurements. If (x) is an eigenstate of , then we observe only one value of a, but in the general case, when we carry out a series of measurements, we observe a distribution of the set of possible results {a n }. If the system is in a state described (x), the probability of obtaining the particular result an in a single measurements, we consider a measurement of the energy, so that =H and (a)=(E).
Postulate V The wavefunction or state function of a system evolves in time according to the time-dependent Schrdinger equation
Summary of the consequences: The Hamiltonian operator H contains the kinetic and potential operators. This equation reflects the deterministic (newtonian) nature of particles/waves. It appears to be in contrast to Postulate 4 (many observations lead to different measured observables, each weighted differently, i.e., a probabilistic view of the particle/wave). The reconciliation is in the fact that Postulate 4 certains to the outcomes of measurements at a specific instant in STUDENT WRKSHEET OF PHYSICAL CHEMISTRY I: CHEMICAL STRUCTURE & BONDING IGMA SANJAYA & DIAN NOVITA time. Postulate 5 allows us to propagate the wavefunction in time. Then, at some future time, if we make another measurement, we are again faced with the implications of Postulate 4.