molecular geometrySCF wavefunctionsThe role of electron correlation in determining the Compton profile of H 2O is investigated by using SCF and correlated (3,304 configurations;70% of the valence correlation energy) wavefunctions constructed from the same gaussian basis for the same molecular geometry...
The distribution of electron density in the water molecule is such (Figure 1 ,b and c) that four charge poles are created: two positive, associated with the hydrogen atoms; and two negative, associated with the electron clouds of the unshared pairs of electrons on the oxygen atom. The ...
Org. Electron. (2006) R. Nemutudi et al. Modification of a shallow 2DEG by AFM lithography Microelectron. Eng. (2001) X.N. Xie et al. Nanoscale materials patterning and engineering by atomic force microscopy and nanolithography Mater. Sci. Eng. R (2006) J.H. Seinfeld et al. Atmospheric...
Changes in the effective atomic charges, bond orders, and electron densities on the bonds were analyzed. The analysis and the calculated cross sections of potential surfaces along the OH bonds reveal that one of the OH complex bonds is in decay. The electron excitation is shown to be ...
The geometry and energy of (CH3CN)n (n = 2-8) and (CH3CN)m·H2O (m = 4-7) clusters are calculated by the density functional theory with the B3LYP functional, the cc-pvdz basis set and Grimme’s dispersion correction D3. In (CH3CN)n clusters at n≤ 4, acetonitrile molecules are...
& Wang, J. Ab initio modeling of open systems: Charge transfer, electron conduction, and molecular switching of 36. aHCam60addeav,iIc.e&. PThsyusk. aRdeav,. (2011). B 63, 121104 (2011). M. Adsorption of C60 on Au(111) revisited: A van der Waals density functional study. Phys....
In sp3 hybridization, one 2s orbital and three 2porbitals of oxygen combine to form four new hybrid orbitals called sp3 orbitals. These orbitals are arranged in a tetrahedral geometry around the oxygen atom. The four sp3orbitals are oriented in space in a way that minimizes electron-electron rep...
Electron affinities of the first- and second- row atoms: benchmark ab initio and density functional calculations A benchmark ab initio and density-functional theory (DFT) study has been carried out on the electron affinities of the first- and second-row atoms. The ab ... GD Oliveira,JML Ma...
- 《Journal of Molecular Structure》 被引量: 144发表: 1993年 Accurate ab initio prediction of the equilibrium geometry of HCO+ and of rovibration energy levels of DCO+ The ground state potential energy surface for HCO+ has been investigated theoretically. A large fraction of the electron ...
Molecular scale control of unbound and bound C60 for topochemical ultradense data storage in an ultrathin C60 film. Adv. Mater. 22, 1622–1625 (2010). Article CAS Google Scholar Ono, T. & Hirose, K. First-principles study of electron-conduction properties of C60 bridges. Phys. Rev. ...