In a covalent molecule, there are two types of electron pairs and that are lone pairs and bond pairs. The lone pairs in the molecule do not take participate in the bonding while the bond pairs in the molecule take participation in the bonding...
Geant4-DNA simulation performed with half-cylinder DNA geometry with a 10 bp separation defined for DSB induction and damage determined by an energy threshold of 8.22 eV. Standard errors calculated based on 103 repeats. Full size image Discussion This work presents the results of the first ...
Hydrides NH42, OH4, and ClH4+ of type MH4E have a single energy minimum at Td: CH42, SiH42, PH4, and SH4 each have two minima, one at Td (more stable for SH4 only) and one at an SF4-like C2v geometry, which is the more stable for CH42, SiH42 and PH4. D3h and C4V...
Chong DP, Bureau C (2000) Accurate density-functional calcu- lation of core-electron binding energies with a scaled polarized triple-zeta basis set: VII. Effects of poorer geometry and poorer basis sets. J Electron Spectrosc Relat Phenom 106:1-6...
The equilibrium configurations of the anions CF3SF4CH3- and CF3SF4CF3- are found to be a zigzag geometry with (2)A electronic state. Three different types of the neutral-anion energy separation reported in this work are the adiabatic electron affinity (EA(ad)), the vertical electron ...
It depends only upon the geometry of the target and the basis set employed. In the R-matrix method, the target polarisation is included via the inclusion of 𝐿2L2 configurations. In the n-state CC models (where n = 1, 5, and 12), we include the configuration interaction wavefunctions...