Schrodinger equation wavefunction

T indicates that the integration is over all space. Wavefunctions which satisfy this condition re said to be normalised. It is usual to require the solutions to the Schrodinger equation to be rthogonal ... 

It was stated above that the Schrodinger equation cannot be solved exactly for any molecular systems. However, it is possible to solve the equation exactly for the simplest molecular species, Hj (and isotopically equivalent species such as ITD" ), when the motion of the electrons is decoupled from the motion of the nuclei in accordance with the Bom-Oppenheimer approximation. The masses of the nuclei are much greater than the masses of the electrons (the resting mass of the lightest nucleus, the proton, is 1836 times heavier than the resting mass of the electron). This means that the electrons can adjust almost instantaneously to any changes in the positions of the nuclei. The electronic wavefunction thus depends only on the positions of the nuclei and not on their momenta. Under the Bom-Oppenheimer approximation the total wavefunction for the molecule can be written in the following form ... 

Equation (3.85) T is a translation vector that maps each position into an equivalent ition in a neighbouring cell, r is a general positional vector and k is the wavevector ich characterises the wavefunction. k has components k, and ky in two dimensions and quivalent to the parameter k in the one-dimensional system. For the two-dimensional lare lattice the Schrodinger equation can be expressed in terms of separate wavefunctions ng the X- and y-directions. This results in various combinations of the atomic Is orbitals, ne of which are shown in Figure 3.13. These combinations have different energies. The /est-energy solution corresponds to (k =0, ky = 0) and is a straightforward linear... 

Quantum mechanics is cast in a language that is not familiar to most students of chemistry who are examining the subject for the first time. Its mathematical content and how it relates to experimental measurements both require a great deal of effort to master. With these thoughts in mind, the authors have organized this introductory section in a manner that first provides the student with a brief introduction to the two primary constructs of quantum mechanics, operators and wavefunctions that obey a Schrodinger equation, then demonstrates the application of these constructs to several chemically relevant model problems, and finally returns to examine in more detail the conceptual structure of quantum mechanics. 

By learning the solutions of the Schrodinger equation for a few model systems, the student can better appreciate the treatment of the fundamental postulates of quantum mechanics as well as their relation to experimental measurement because the wavefunctions of the known model problems can be used to illustrate. 

Before moving deeper into understanding what quantum mechanics means, it is useful to learn how the wavefunctions E are found by applying the basic equation of quantum mechanics, the Schrodinger equation, to a few exactly soluble model problems. Knowing the solutions to these easy yet chemically very relevant models will then facilitate learning more of the details about the structure of quantum mechanics because these model cases can be used as concrete examples. ... 

Having gained experience on the application of the Schrodinger equation to several of the more important model problems of chemistry, it is time to return to the issue of how the wavefunctions, operators, and energies relate to experimental reality. 

In Chapter 3 and Appendix G the energy levels and wavefunctions that describe the rotation of rigid molecules are described. Therefore, in this Chapter these results will be summarized briefly and emphasis will be placed on detailing how the corresponding rotational Schrodinger equations are obtained and the assumptions and limitations underlying them. 

Quantum mechanics explains how entities like electrons have both particle-like and wave-like characteristics. The SchrOdinger equation describes the wavefunction of a particle ... 

If V is not a function of time, the Schrodinger equation can be simplified using the mathematical technique known as separation of variables. If we write the wavefunction as the product of a spatial function and a time function ... 

The perturbed wavefunction and energy are substituted back into the Schrodinger equation ... 

The total wavefunction will depend on the spatial coordinates ri and ra of the two electrons 1 and 2, and also the spatial coordinates Ra and Rb of the two nuclei A and B. I will therefore write the total wavefunction as totfRA. Rb fu fi)-The time-independent Schrodinger equation is... 

We then substitute this wavefunction into the electronic Schrodinger equation, and study the consequences. Do the substitution yourself, divide either side by... 

To calculate the wavefunction for any particle we use Schrodinger s great contribution, the Schrodinger equation. Although we shall not use the equation directly (we shall need to know only the form of some of its solutions, not how those solutions are found), it is appropriate at least to see what it looks like. For a particle of mass m moving in a region where the potential energy is V(x) the equation is... 

The term d2iji/dx 2 can be thought of as a measure of how sharply the wavefunction is curved. The left-hand side of the Schrodinger equation is commonly written Hv i, where H is called the hamiltonian for the system then the equation takes the deceptively simple form... 

The probability density for a particle at a location is proportional to the square of the wavefunction at that point the wavefunction is found by solving the Schrodinger equation for the particle. When the equation is solved subject to the appropriate boundary conditions, it is found that the particle can possess only certain discrete energies. 

To find the wavefunctions and energy levels of an electron in a hydrogen atom, we must solve the appropriate Schrodinger equation. To set up this equation, which resembles the equation in Eq. 9 but allows for motion in three dimensions, we use the expression for the potential energy of an electron of charge — e at a... 

Solutions to the Schrodinger equation (3.5) are called one-electron wavefunctions or orbitals and take the form in Eq. (3.6)... 

The field- and time-dependent cluster operator is defined as T t, ) = nd HF) is the SCF wavefunction of the unperturbed molecule. By keeping the Hartree-Fock reference fixed in the presence of the external perturbation, a two step approach, which would introduce into the coupled cluster wavefunction an artificial pole structure form the response of the Hartree Fock orbitals, is circumvented. The quasienergy W and the time-dependent coupled cluster equations are determined by projecting the time-dependent Schrodinger equation onto the Hartree-Fock reference and onto the bra states (HF f[[exp(—T) ... 

The TD wavefunction satisfying the Schrodinger equation ih d/dt) F(f) = // (/,) can be expanded in a basis set whose elements are the product of the translational basis of R, vibrational wavefunctions for r, r2, and the body-fixed (BF) total angular momentum eigenfunctions as41... 

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