The Ground-state H3 Molecule
نویسنده
چکیده
The H, system has excited much mterest both theoretically [l] and experimentally [2]. In particular It has been used to study elastic, inelastic and reacttve scattermg. The H3 molecule has been observed in an excited Rydberg state [3], a Bndtng confirmed by ab initio calculation [4,5], but as yet we know of no experimental evidence for it in its electronrc ground state. The ground-state potential energy surface of H, has been much studied, especially in the region of the actrvation barrier of the hydrogen exchange reaction. In parttcular, the calculations of Siegbahn and Liu [6,7] are to within chemical accuracy (4 kJ mol-I). However, these calculations concentrate on the repulsive region of the potential relevant to the exchange process and do not extend into the region where there is a shallow van der Waals minimum. Recently Varandas and Tennyson [8] have success. fully interpolated between these short-range calculations and the asymptotically correct, long-range multipolar expansion to give an isotropic potential in the region of the van der Waals minimum. They also studied the arusotropic terms at small separatrons, but lacked the anisotroptc multipolar coefficients to give a full anisotropic potential. From their results it is however possible to obtain an estimate of the leading anisotropic (V2) term in the Legendre poljlnomial expansion of the potential V(R, r, 0) = Vo(R, r) + V?(R, r)P2(cos 0) f . . . , (I)
منابع مشابه
H3 as the benchmark for rigorous ab initio theory
The observed ro-vibrational spectral lines of the simplest polyatomic molecule, H3 , serve as the benchmark to test the most rigorous ab initio theory of intra-molecular dynamics. The ground state equilibrium structure of H3 is an equilateral triangle, but near the energies of 9913 cm , the so called barrier to linearity, it begins to sample linear configurations for which theoretical calculati...
متن کاملNonadiabatic coupling and vector correlation in dissociation of triatomic hydrogen.
We determine experimentally the vector correlation among the three neutral ground state hydrogen atoms which appear in dissociation of neutral H3* molecules. The sum of the kinetic energies of the three H-atoms is fixed by selecting the energy of the H3* molecule by laser excitation in the range between 0.85 and 3.60 eV. The highly structured maps of correlation in the motion of the three atoms...
متن کاملExperimentally probing the three-body predissociation dynamics of the low-lying Rydberg states of H3 and D3
Charge-exchange neutralization of H3 + with Cs allows preparation of the low-lying Rydberg states of H3. These states are predissociated by the repulsive ground state and may play roles as intermediates in the dissociative recombination of H3 + + e. Translational spectroscopy and measurements of product momentum partitioning in three-body dissociative charge exchange of fast (12 keV) H3 + and D...
متن کاملOn the Rovibrational Levels of the H3 ÷ and H2d ÷ Molecules
Variationally exact rovibrational levels for the H3 + and H2D ÷ molecules are calculated using a recently published accurate potential. Vibrational fundamentals are va1=3191 cm-1 and vE=2494 (2521.6) cm-1 for H3 + and vl=3000cm-1, v~=2184cm-x and v3=2310cm-1 for H~D +. For H3 + calculated ground state rotational constants are B0 = 43.51 (43-57) cm-1, Co = 20.59 (20-71) cm-1, Dj ° = 0.04 (0.05) ...
متن کامل