A six-dimensional anharmonic potential and electric-dipole-moment surface have been calculated for H&H+, an ion of interest to combustion processes and astrochemistry, using CEPA-I and a basis set of 102 contracted Gaussian-type orbitals. Vibrational frequencies and IR intensities are calculated var
The C4H7+ cation. A theoretical investigation
β Scribed by Koch, Wolfram.; Liu, Bowen.; DeFrees, Douglas J.
- Book ID
- 120282133
- Publisher
- American Chemical Society
- Year
- 1988
- Tongue
- English
- Weight
- 523 KB
- Volume
- 110
- Category
- Article
- ISSN
- 0002-7863
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The structure and bonding of the Al&H4 radical complex and its positive and negative ions have been characterized by ab initio molecular orbital methods. It is found that electron correlation is csscntial to the binding. A symmetric n-complex between Al atom and CzH4 is the global minimum for AI&H4
Theoretical computations are performed of the intercalative binding to a model d(CpC), minihelix of 7-H pyridd4.3C]carbazole, the precursor of the antitumor bisintercalating drug ditercalinium. The conformations of the intercalation site are generated by the AGNAS procedure (algorithm to generate nu
Results of SCF and CPF calculations are reported for B,H, and its dimer BbH,,. They were performed to determine structure and relative energies. As a check for the methods of calculation employed we report large-scale treatments of BH, and B,H,. For BIHl we confirm previous treatments showing the ex