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By Ben-nun M., Martinez T.J.
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Additional info for AB INITIO Quantum molecular dynamics
An OA-HF-CAS(2,2)Ã S electronic wavefunction (and a double- quality basis set [141,142]) was used in the calculations and the initial ˚ ) from the center of state of the system is nonstationary. The Li atom is far (8 A mass of the H2 molecule that is in a coherent rotational–vibrational state chosen according to the quasi-classical prescription to model v ¼ 0, j ¼ 0. 86 bohr. The form of the potential energy surfaces in the vicinity of the 478 michal ben-nun and todd. j. martı´nez Figure 7. Two-dimensional cut of the ground- and excited-state adiabatic potential energy surfaces of Li þ H2 in the vicinity of the conical intersection.
Instead, Negri argued that the overtone of the 848 cmÀ1 mode would provide such proof. Unfortunately, one cannot determine if this overtone is present because of the intense band at 1650 cmÀ1, which is attributed to butadiene photoproduct . We have analyzed the character of the normal modes and agree with Negri et al.  that the assignment [186,190] on which Mathies  based his interpretation is incorrect. Although there is some component of disrotatory motion in the 1075 cmÀ1 normal mode, it is dominantly a CH2 wag.
The optimal choice of this path has been discussed in many papers [134–137]. We have proposed to use a simple, straight-line path (in the full multidimensional coordinate space). We believe 476 michal ben-nun and todd. j. martı´nez Figure 6. Flow chart of the multiple-spawning code and the spawning algorithm for the case of single-state spawning. The spawning algorithm is executed after each propagation time step (upperrightmost rectangle). ) For clarity, only a single tunneling particle is considered in this sketch.
AB INITIO Quantum molecular dynamics by Ben-nun M., Martinez T.J.