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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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An algorithm for calculating atomic D states with explicitly correlated gaussian functions.

Keeper L Sharkey1, Sergiy Bubin, Ludwik Adamowicz

  • 1Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona 85721, USA.

The Journal of Chemical Physics
|February 2, 2011
PubMed
Summary
This summary is machine-generated.

A new algorithm for calculating atomic D states using explicitly correlated Gaussians was developed. This method improves variational energy minimization and yields accurate results for lithium and beryllium atoms.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Atomic Physics

Background:

  • Accurate calculation of atomic states is crucial for understanding chemical properties.
  • Variational methods are widely used but can be computationally intensive.
  • Explicitly correlated methods offer improved accuracy for electron correlation.

Purpose of the Study:

  • To develop and implement an algorithm for variational calculation of atomic D states.
  • To incorporate first derivatives of Hamiltonian and overlap matrix elements for energy gradient calculation.
  • To test the algorithm's efficacy on lithium and beryllium atoms.

Main Methods:

  • Utilized n-electron explicitly correlated Gaussians.
  • Developed formulas for first derivatives with respect to nonlinear exponential parameters.
  • Employed energy gradient for variational energy minimization.
  • Applied the algorithm to calculate the two lowest D states of Li and Be.

Main Results:

  • Successfully implemented the algorithm for variational calculation of atomic D states.
  • Calculated the two lowest D states for lithium and beryllium atoms.
  • Achieved a lower energy result for the lowest D state of Li compared to previous studies.

Conclusions:

  • The developed algorithm is effective for calculating atomic D states.
  • The inclusion of energy gradients enhances variational energy minimization.
  • The method provides accurate and competitive results for atomic structure calculations.