The 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....
From a molecular geometry perspective, the hybridization of the central atom in H2O leads to a bent or V-shaped structure. This is because the repulsion between the lone pair and the bonding pairs of electrons pushes the hydrogen atoms closer together, resulting in a smaller bond angle. From ...
Molecular weight, 18.0160. Colorless, odorless, and tasteless liquid (deep water has a bluish color). Water played a crucial role in the geological history of the earth, in the origin of life, and in the formation of the physical and chemical environment, the climate, and the weather of ...
Weakly bound water clusters, (H2O)n, with n ⩾ 2 exhibit diversified structural patterns via co-operative hydrogen bonding, that at the molecular level can be theoretically probed employing quantum chemical methods [12]. To this end, for the systems (H2O)n [n = 1–6], Xantheas and co...
& 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....
S. Yanagisawa and S. Yanagida. Density functional theory-based molecular modeling: Verification of decisive roles of van der Waals aggregation of triiodide ions for effective electron transfer in wet-type N3-dye-sensitized solar cells. Energies, 2020, 13(11), 3027. https://doi.org/10.3390/en13...
Abstract Full configuration‐interaction calculations are reported, and compared to other methods, for H2O at its equilibrium geometry and at two geometrie... CW Bauschlicher,PR Taylor - 《Journal of Chemical Physics》 被引量: 654发表: 1986年 Benchmark calculations with correlated molecular wave fun...
- 《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. ...
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