Experimental vibrational and rotational data of the electronic ground state (X 2BI) of H20+ and D20+ are used to derive an equilibrium structure and a potential-energy surface for the water cation. The vibrational problem is solved variationally with an approximate curvilinear internal-coordinate Ha
Ab initiostudy on the methanol-water cation radical potential energy surface
β Scribed by Rudolf Burcl; Pavel Hobza
- Publisher
- Springer
- Year
- 1993
- Tongue
- English
- Weight
- 483 KB
- Volume
- 87
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
WC have calculated 64 points on the ground electronic state potential energy surface of the silyl radical (SiHs) using the MRD CI technique. This potential surface gives an inversion barrier of 1951 cm-' and an equilibrium geometry of re = 1.480 A and ae(HSiH) = 1 1 1 .?. Using the non-rigid inverto
Eigenvalues corresponding to the three torsional degrees of freedom were calculated for the water trimer and its deuterated isotopomer in four sets of calculations involving different potential energy surfaces. The four potential surfaces were developed in this work by reparametrization of the CKL f