Heller E J 1978 Photofragmentation of symmetric triatomic molecules Time dependent pictured. Chem. Phys. 68 3891 [Pg.280]

Feit M D and Fleck J A Jr 1983 Solution of the Schrddinger equation by a spectral method, energy levels of triatomic molecules J. Chem. Phys. 78 301-8 [Pg.1004]

Bade Z and Light J C 1986 Highly exdted vibrational levels of floppy triatomic molecules—a discrete variable representation—distributed Gaussian-basis approach J. Chem. Phys. 85 4594 [Pg.2325]

The situation in singlet A electronic states of triatomic molecules with linear equilibrium geometry is presented in Figme 2. This vibronic structure can be interpreted in a completely analogous way as above for n species. Note that in A electronic states there is a single unique level for K =, but for each other K 0 series there are two levels with a unique character. [Pg.492]

T is a rotational angle, which determines the spatial orientation of the adiabatic electronic functions v / and )/ . In triatomic molecules, this orientation follows directly from symmetry considerations. So, for example, in a II state one of the elecbonic wave functions has its maximum in the molecular plane and the other one is perpendicular to it. If a treatment of the R-T effect is carried out employing the space-fixed coordinate system, the angle t appearing in Eqs. (53) [Pg.520]

Thus the angle t plays the role analogous to that of the angle

In this case, the situation is essentially equivalent to that for triatomics molecules. (We shall always assume that Ur > uc the fommlas for the opposite case, Ur < uc, are obtained from those to be derived by interchanging simply [Pg.535]

ABA symmetry, Renner-Teller effect, triatomic molecules, 618-621 ABBA molecules, Rentier-Teller effect, tetraatomic molecules [Pg.774]

IT electronic states, 634-640 theoretical background, 625-626 triatomic molecules, 611—615 pragmatic models, 620-621 Ab initio multiple spawning (AIMS) conical intersection location, 491-492 direct molecular dynamics, 411-414 theoretical background, 360-361 Adiabatic approximation geometric phase theory [Pg.774]

Floquet theory principles, 35-36 single-surface nuclear dynamics, vibronic multiplet ordering, 24-25 Barrow, Dixon, and Duxbury (BDD) method, Renner-Teller effect tetraatomic molecules, Hamiltonian equations, 626-628 triatomic molecules, 618-621 Basis functions [Pg.776]

Benchmark handling, Renner-Teller effect, triatomic molecules, 621-623 [Pg.776]

IT electronic states, 636-640 theoretical background, 625-626 vibronic coupling, 631 triatomic molecules, 587-598, 595-598 Hamiltonian selection, 612-615 linear models, 616-618 vibronic coupling, singlet states, [Pg.776]

Eckart conditions, Renner-Teller effect, triatomic molecules, 610-615 Ehrenfest dynamics, direct molecular dynamics error sources, 403-404 Gaussian wavepacket propagation, 378-383 molecular mechanics valence bond (MMVB), 409-411 [Pg.783]

EWW Hamiltonian, Renner-Teller effect, triatomic molecules, 610-615 Expanding potential, molecular systems, [Pg.784]

© 2019 chempedia.info