By Ben-nun M., Martinez T.J.

ISBN-10: 0471205044

ISBN-13: 9780471205043

ISBN-10: 0471264318

ISBN-13: 9780471264316

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**Additional resources for AB INITIO Quantum molecular dynamics**

**Example text**

The corresponding electronic dynamics involves three electronic states: N, V, and Z in Mulliken notation. The excited-state dynamics can be characterized as consisting of electron transfer between the two methylene units. The intramolecular electron transfer dynamics is punctuated by quenching back to the ground electronic state each time that the excited-state molecule reaches one of the excited-state minima, since these ab initio quantum molecular dynamics 485 Figure 11. C2H4 ion yield as a function of time in femtoseconds for a pump-photoionization probe experiment.

Unsaturated alkanes pose a challenge to quantum chemistry because the description of their lowest excited electronic states requires careful treatment of electron correlation. For example, the ordering of the lowest-lying singly and doubly excited electronic states (Bu and Ag , respectively) is sensitive to the details of the wavefunction used. In the case of butadiene, this ordering has been the topic of a long controversy [148]. ab initio quantum molecular dynamics 481 Figure 9. Comparison of ab initio (full line) and ab initio/interpolated (dashed line) potential energy surfaces for the first electronically excited state of Li þ H2 system restricted to C2v geometry.

5. , Ns ¼ 2). For clarity the two seeds are spatially separated (in reality, basis functions that belong to different seeds are not so neatly separated), and within each seed the ‘‘leading’’ (in time) basis function is shaded. The basis set is shown at two time points, t and t þ Át. At each point in time, any matrix element that involves a shaded basis function must be evaluated, and these are denoted by arrows connecting basis functions. This is to be compared with the case where all basis functions are independent.

### AB INITIO Quantum molecular dynamics by Ben-nun M., Martinez T.J.

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