A frozen density matrix approach for determining local geometry changes of large molecules is proposed based on the density matrix divide-and-conquer method. This approach divides a large molecule into a small active part and the rest as ลฝ . the frozen part. After a single-point self-consistent fiel
Electronic Structure Calculations for LaNi5 and LaNi5H7: Energetics and Elastic Properties.
โ Scribed by L. G. Jr. Hector; J. F. Herbst; T. W. Capehart
- Publisher
- John Wiley and Sons
- Year
- 2003
- Weight
- 5 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0931-7597
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โฆ Synopsis
Abstract
For Abstract see ChemInform Abstract in Full Text.
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The structure and nonlinear optical potential of a series of polar unsaturated hydrocarbons containing the electron-donating heptafulvene ring and electron-attracting pentafulvene ring have been explored in terms of their first hyperpolarizabilities using a semiempirical sum-over-states and time-dep
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The pairs of radial functions P i and Q i , which are part of the four-component single-particle spinors in the relativistic description of the electronic structure of bound states of atoms, are usually determined as solutions of eigenvalue problems. The latter constitute two-point boundary value pr