Why would CCSD and FCI give the same PES? Would you expect this result if the same calculations were performed on the water molecule? Hint: The CCSD methods includes only single and double electron excitations, whereas full CI (FCI) accounts for electron excitations from all electrons simultaneously and therefore finds the true solution of the Schrödinger equation

Why would CCSD and FCI give the same PES? Would you expect this result if the same calculations were performed on the water molecule? Hint: The CCSD methods includes only single and double electron excitations, whereas full CI (FCI) accounts for electron excitations from all electrons simultaneously and therefore finds the true solution of the Schrödinger equation

Physical Chemistry

2nd Edition

ISBN:9781133958437

Author:Ball, David W. (david Warren), BAER, Tomas

Publisher:Ball, David W. (david Warren), BAER, Tomas

Chapter15: Introduction To Electronic Spectroscopy And Structure

Section: Chapter Questions

Problem 15.5E

See similar textbooks

Similar questions

Why does the concept of antisymmetric wavefunctions not need to be considered for the hydrogen atom?
Explain why X-ray lasers would be extremely difficult to build.
If 1 and 2 are the individual wavefunctions for electron 1 and electron 2, identify each overall wavefunction as symmetric or antisymmetric with respect to exchange of the two electrons. i.e., 1 becomes 2 and vice versa. a=1+2 b=12 c=12+22 d=sin1+sin2 d=cos1cos2
Why does the wavefunction 4,4,0 not exist? Similarly, why does a 3f subshell not exist? See exercise 11.73 for notation definition.
The photoelectric effect is used today to make light-sensitive detectors; when light hits a sample of metal in a sealed compartment, a current of electrons may flow if the light has the proper wavelength. Cesium is a desirable component for such detectors. Why?
Explain why assuming an effective nuclear charge, as used for our treatment of the helium atom in Example 12.11, is unnecessary for a treatment of the hydrogen atom.
Is the spin orbital 1s for the H atom still spherically symmetric? Explain your answer.
Create a fluorometer schematic diagram and in a spectrofluorimetric analysis, why is it required to set both the excitation and emission wavelengths to their maximum values?
For the configuration why would you leave off the 1s^2 and replace it with [He]?
Write the complete ground-state electron configuration of Cu²⁺. For multi-digit superscripts or coefficients, use each number in succession.
With respect to the structure of an atom, what is the existence of atomic spectra proof of? explain Why do we use probabilities when we discuss the position of an electron in the space surrounding the nucleus of an atom?
Is it true that the smaller the azimutal quantum number the more penetrating the orbitals? If yes/no why?