Ab initio SCF calculations with the 6 -3 1 ~ basis set for the thymine dimer (cys-syn form) and the thymine dimer radical cation are reported. The fusion of the thymine bases at the C5 and C6 positions involves the formation of a cyclobutane ring with puckering. The puckering causes a notable differ
The GeH4+ radical cation. An ab initio study of its ground-state structure and kinetic stability
β Scribed by Takako Kudo; Shigeru Nagase
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 478 KB
- Volume
- 148
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
In contrast with previous studies, it is found that the most stable structure of the GeH: radical cation has C, symmetry and the relative stability decreases in the order C,> Crv> D2.+ In addition no Cgv structure can be a minimum on the potential energy surface of GeH: . The most stable C, structure dissociates relatively easily to GcH: t Hz rather than to GeH: + H.
π SIMILAR VOLUMES
Large basis and weIl\_correiated ab initio electronic structure cdlcuiations have been performed on the simple h&(I) salts, h&F2 and Mg2CI,. The electron withdrswing power of the halogens gives rise to significant metal-metal bonding and consequently these as yet unobservccl. univalent salts are cal
We report the results of an ab initio study of CI-. HOCI complexes. Structures and harmonic vibrational frequencies are determined using second-order Moller-Plesset perturbation theory and coupled-cluster methods. Two conformer S are found to be stable minima for the CI--HOCI complex. The minimum en
The structures and stabilities of Na( H20)4 and its cation have been investigated at the ab initio HF/6-31 +G(d), HF/6-3 1 + + G( d, p) and MP2/6-3 1 + G( d) levels. For the neutral complex, both the 'surface' structure and the 'interior' structure are found to be minima on the potential energy surf