Figure 1. Adiabatic potential surfaces (a) for the linear E x e case and (b) for a state with linear Jahn-Teller coupling and spin-orbit coupling to a state, |

Figure B3.4.16. A generic example of crossing 2D potential surfaces. Note that, upon rotating around the conic intersection point, the phase of the wavefunction need not return to its original value. |

Cohen R C and Saykally R J 1991 Multidimensional intermolecular potential surfaces from VRT spectra of van der Waals complexes Ann. Rev. Rhys. Ohem. 42 369-92 [Pg.1261]

Most gradient optimization methods rely on a quadratic model of the potential surface. The minimum condition for the [Pg.2334]

Mandelshtam V A and Moiseyev N 1996 Complex scaling of ab initio molecular potential surfaces J. Chem. Phys. 104 6192 [Pg.2327]

Walker R B, Stechel E B and Light J C 1978 Accurate Hg dynamics on an accurate Hg potential surface J. Chem. Phys. 69 2922 [Pg.2324]

Northby J A 1987 Structure and binding of Lennard-Jones clusters 13< W < 147 J. Chem. Phys. 87 6166 Berry R S 1993 Potential surfaces and dynamics what clusters tell us Chem. Rev. 93 2379 [Pg.2407]

Pople J A, Krishnan R, Schlegel H B and Binkley J S 1978 Electron correlation theories and their application to the study of simple reaction potential surfaces int. J. Quantum Chem. 14 545-60 [Pg.2198]

The classical counterpart of resonances is periodic orbits [91, 95, 96, 97 and 98]. For example, a purely classical study of the H+H2 collinear potential surface reveals that near the transition state for the H+H2 H2+H reaction there are several trajectories (in R and r) that are periodic. These trajectories are not stable but they nevertheless affect strongly tire quantum dynamics. A study of tlie resonances in H+H2 scattering as well as many other triatomic systems (see, e.g., [99]) reveals that the scattering peaks are closely related to tlie frequencies of the periodic orbits and the resonance wavefiinctions are large in the regions of space where the periodic orbits reside. [Pg.2308]

With the frequency removed from the sum, (B1.1.9) has just a sum over vibrational integrals. Because all the vibrational wavefiinctions for a given potential surface will fomi a complete set, it is possible to apply a sum rule to simplify the resulting expression [Pg.1130]

Hollenstein H, Marquardt R, Quack M and Suhm M A 1994 Dipole moment function and equilibrium structure of methane In an analytical, anharmonic nine-dimenslonal potential surface related to experimental rotational constants and transition moments by quantum Monte Carlo calculations J. Chem. Phys. 101 3588-602 [Pg.1091]

It is usually not efficient to use the methods described above to refine the transition state to full accuracy. Starting from a qualitatively correct region on the potential surface, in particular one where the Hessian has the right signature, efficient gradient optimization teclmiques, with minor modifications, are usually able to zero in on the transition state quickly. [Pg.2351]

Figure Al.6.21. Bra and ket wavepacket dynamics which detennine the coherence overlap, (( ) ( ) ). Vertical arrows mark the transitions between electronic states and horizontal arrows indicate free propagation on the potential surface. Full curves are used for the ket wavepacket, while dashed curves indicate the bra wavepacket. (a) Stimulated emission, (b) Excited state (transient) absorption (from [41]). |

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