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Related Concept Videos

Properties of Transition Metals02:58

Properties of Transition Metals

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Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
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In the absence of an external magnetic field, nuclear spin states are degenerate and randomly oriented. When a magnetic field is applied, the spins begin to precess and orient themselves along (lower energy) or against (higher energy) the direction of the field. At equilibrium, a slight excess population of spins exists in the lower energy state. Because the direction of the magnetic field is fixed as the z-axis,  the precessing magnetic moments are randomly oriented around the z-axis.
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Near absolute zero temperatures, in the presence of a magnetic field, the majority of nuclei prefer the lower energy spin-up state to the higher energy spin-down state. As temperatures increase, the energy from thermal collisions distributes the spins more equally between the two states. The Boltzmann distribution equation gives the ratio of the number of spins predicted in the spin −½ (N−) and spin +½ (N+) states.
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Free-energy diagrams, or reaction coordinate diagrams, are graphs showing the energy changes that occur during a chemical reaction. The reaction coordinate represented on the horizontal axis shows how far the reaction has progressed structurally. Positions along the x-axis close to the reactants have structures resembling the reactants, while positions close to the products resemble the products.  Peaks on the energy diagram represent stable structures with measurable lifetimes, while...
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UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

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In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
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¹H NMR: Interpreting Distorted and Overlapping Signals01:02

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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
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Reliable transition properties from excited-state mean-field calculations.

Susannah Bourne Worster1, Oliver Feighan1, Frederick R Manby1

  • 1Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom.

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Delta-self-consistent field (ΔSCF) theory accurately predicts excited states and transition dipole moments for molecules. A new correction method addresses origin dependence, improving accuracy for applications like photosynthetic antenna research.

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Area of Science:

  • Computational chemistry
  • Theoretical physics
  • Quantum mechanics

Background:

  • Delta-self-consistent field (ΔSCF) theory is an efficient method for calculating excited states.
  • Its accuracy for excitation energies rivals time-dependent density functional theory.
  • Transition dipole moments are crucial for determining spectral intensities.

Purpose of the Study:

  • To benchmark ΔSCF for excited states and transition dipole moments across a larger molecular set.
  • To evaluate and address the origin dependence issue in ΔSCF transition dipoles.
  • To demonstrate a correction method for ΔSCF transition dipoles using bacteriochlorophyll.

Main Methods:

  • Utilized the maximum overlap method to optimize excited states within ΔSCF.
  • Benchmarked ΔSCF performance on an expanded collection of molecules.
  • Developed and applied a symmetric orthogonalization correction for transition dipole moments.

Main Results:

  • ΔSCF demonstrates competitive accuracy for excitation energies.
  • The proposed correction effectively mitigates origin dependence in transition dipoles.
  • Successful application of the corrected ΔSCF method to bacteriochlorophyll structures.

Conclusions:

  • ΔSCF is a viable and accurate method for excited state calculations, including transition dipoles.
  • The symmetric orthogonalization correction enhances the reliability of ΔSCF transition dipole predictions.
  • This work validates ΔSCF for complex systems relevant to biophysics and spectroscopy.