6D Potential Energy Surface

Three further calculations were made on the basis of the 6D potential energy surface generated ... 

Busnengo HF, Salin A, Dong W (2000) Representation of the 6D potential energy surface for a diatomic molecule near a solid surface. 1 Chem Phys 112 7641... 

Nevertheless, very-long-lived quasi-stationary-state solutions of Schrodinger s equation can be found for each of the chemical structures shown in (5.6a)-(5.6d). These are virtually stationary on the time scale of chemical experiments, and are therefore in better correspondence with laboratory samples than are the true stationary eigenstates of H.21 Each quasi-stationary solution corresponds (to an excellent approximation) to a distinct minimum on the Born-Oppenheimer potential-energy surface. In turn, each quasi-stationary solution can be used to construct an alternative model unperturbed Hamiltonian //(0) and perturbative interaction L("U),... 

In any given region of the Born-Oppenheimer potential-energy surface, we can judge which structure of (5.6a)-(5.6d) is best by determining which perturbative decomposition in (5.7) is numerically most rapidly convergent. 

Reaction 16 was first laser induced by Happer and co-workers in a cell experiment under a multi-collision regime, which allowed, spectacularly, the product CsH to condense as powder, the so-called laser snow [144]. The dynamic picture of this reaction has emerged from a series of studies by Vetter and co-workers using a crossed-beam machine where cesium was excited to both the levels 6d [145] and 7p P [146-150]. The most interesting result concerns the reaction dynamics of cesium in the (7p Pi/2) level, which was interpreted after ah initio potential energy surface, semi-classical and quantal dynamics calculations [151 153]. The reaction of cesium in the 8p P and 9p P Rydberg levels with hydrogen molecules has also been studied [154]. 

In this approximate treatment, one simply freezes the nonreactive or spectator bond. The 6D Hamiltonian in this case becomes the effective 5D Hamiltonian by eliminating the kinetic energy operator for the r2 coordinate and fixed the r2 distance in the potential energy surface. The 5D potential is simply given by... 

In the PA5D treatment, one essentially treats the nonreactive bond vibration diabatically which is equivalent to including only one vibrational state in the 6D basis function expansion described previously. The net result of this treatment is a 5D Hamiltonian in which the effective 5D potential energy surface is given by averaging the 6D potential surface over the vibrational coordinate of the spectator bond. This is done by the simple procedure... 

Balasubramanian (2002) calculated potential energy surfaces of lawrencium and nobehum dihydrides (LrH2 and N0H2) by the relativistic effective core potentials with the ALCHEMY II code (Balasubramanian 2000). He predicts that Lr and No exhibit unusual non-actinide properties. 7s and 7p orbitals have major contribution to the bonding compared with 5f and 6d shells and they behave unlike other actinides. 

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