Isaiah Shavitt A Memorial Festschrift from Theoretical Chemistry Accounts /

• Corporate Author: SpringerLink (Online service)
• Other Authors: Shepard, Ron (Editor), Pitzer, Russell M. (Editor), Dunning, Thom (Editor)
• Format: Electronic eBook
• Language: English
• Published: Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2016.
• Edition: 1st ed. 2016.
• Series: Highlights in Theoretical Chemistry, 9
• Subjects: Chemistry.; Physical chemistry.; Chemistry, Physical and theoretical.; Atomic structure.; Molecular structure.; Spectra.; Theoretical and Computational Chemistry.; Atomic/Molecular Structure and Spectra.; Physical Chemistry.

In this Festschrift dedicated to the late Isaiah Shavitt (1925-2012) , selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available i...

Table of Contents:

• From the Contents: The Second Order Ehrenfest Method A Practical CASSCF Approach to Coupled Electron-Nuclear Dynamics
• Anchoring the Potential Energy Surface for the Br + H2O → HBr + OH Reaction
• Isaiah Shavitt - Computational Chemistry Pioneer.-Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method
• Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning.