geometry.The CASPT2/ ANO-L T_0 ordering is:l~2B_1 2~2B_1 2~2A_2,2~2A_1;3~2A_h 2~2B_2,3~2B_2,and 3~2B,(in increasing order of energy),and five of these states have shake-up ionization character.We assign the observed C,D,and E states of SO_2~+ to 1~2B],2~2A_...
For calculation of organic substances, an optimization of geometry is first conducted by the “Ground State/Semi-empirical/Default Spin/AM1/Charge 0/Spin Singlet” method. Subsequently, an energy calculation is effected on the basis of the optimized geometry. This is done using the “TD-SFC/...
A theoretical study including full geometry optimization is carried out with the integrated molecular orbitals molecular mechanics (IMOMM) method on the OsCl2H2(PPr3i)2 complex. The trigonal prism coordination of this ML6 species is properly reproduced. The origin of this unusual coordination is ...
The c 1 conformer present the (SO 2Me) group and the [P(O)(OEt 2)] groups in a syn-clinal (gauche) geometry and is stabilised through of the O δ (CO)...P δ+ (PO), O δ [PO(OEt)]...C δ+ (CO), O δ (PO)…C δ+ (CO), O δ (CO)…S δ+ (SO2Me) and O ...
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain the DOS despite the considerable computation cost. Herein, we...
After geometry optimization, we compared the total energy per cell, and chose the supercell that has the smallest total energy per cell as the candidate for the next step. For the candidate model, we used "ultra-fine setting" (380 eV of energy cutoff, etc. as mentioned above) to get ...
evolution reaction. The results obtained on cell voltage and anode potential at the end of 1- and 2-h electrolysis show that the cell voltage increases by ,0.3 V and anode potential by ,0.2 V. This may be due to decrease in SO2 concentration 这是,因为二氧化硫氧化在较不正面潜力比到氧气...
Metal free phthalocyanine (PcH2) geometry has been fully optimized on MNDO level. For the structure obtained on this way interactions with NO molecule, for which Pc is known to be a very good sensor, have been investigated. It has been found that characteristic for PcH energy gap between the...
At this level of theory, the ja:math state has an asymmetrical equilibrium geometry and double-minimum potential with a barrier of 170 cm 1 , in good agreement with experimental data.doi:10.1063/1.3544039Petr NachtigallJ. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the ...
There is good agreement with the experimental geometry of the ground state and of 11B2. The calculated vibrational frequencies for the ground state are close to the observed frequencies. Relaxed DFT potential curves are given for the lowest singlet states in C2v symmetry, and for the lowest 1A...