Accordingly, the EMS can not only effectively image the electronic structure of compounds by studying valence orbitals, but also provides direct information on the nature of the nuclear geometry by investigating the core states.doi:10.1088/1674-1056/23/1/013101Yan-Ru HuangMing-Ming Chen中国物理B:...
For the four ionic states, we calculated the equilibrium geometries, adiabatic (T0) and vertical (Tv) excitation energies, and relative energies (Tv') at the geometry of the molecule at the CASPT2 level and the Cl-loss dissociation potential energy curves (PECs) at the CASPT2//CASSCF ...
In this work we examine SinC2 clusters with n=l-5, based on the already existing calculations of SinC2H2 clusters, from which hydrogen atoms are removed, followed by geometry optimization and vibrational analysis. The lowest energy SinC2 clusters are not obtained from the ...
Hence, the main goal of this paper is to carry out a systematic research on the C2H4+ ? C2H2+ + H2 dissociative process using quality electronic structure calculations to determine the least energy pertinent pathway and to characterize the stationary points along this pathway. Geometry optimization...
The geometry, vibrational frequencies, thermochemistry, quadrupole moments and electronic structure of C2Na2: Comparison with C2Li2, C2H2, C2F2 and C2Cl2ThermochemistryElectronic structureQuadrupole momentsMetal acetylidesThe electronic structure of Na2C2 is...
The geometry, vibrational frequencies, thermochemistry, quadrupole moments and electronic structure of C2Na2: Comparison with C2Li2, C2H2, C2F2 and C2Cl2Gearhart, D. J.Hunt, K. L.Harrison, J. F.JOURNAL OF MOLECULAR STRUCTURE
that involves an interaction between the vanadium d orbitals and sulfur p orbitals is shown to stabilize the d¹ metal center, allowing the d¹ electron configuration and geometry to act as a low-energy electron pathway intermediate between the d0 and d² electron configurations of the ...
Extensive ab initio calculations have been performed to determine the energy, geometry, vibrational frequencies, and relative energetics of all stationary points of the C2H2 ground-state potential-energy surface. The geometries of acetylene and vinylidene minima as well as all transition...
2) in the approximations A and B as outlined in paper I of this series is applied to the ground states of the molecules H2, LiH, HF, H2O, NH3, CH4, Be2, N2, F2, C2H2, and CuH in their experimental equilibrium geometry, and to the van der Waals interaction between two He atoms. ...
Its' features, including rotational and vibronic structure as well as deuterium isotope effects, agree remarkably well with a b i n i t i o theoretical predictions for the 13 A 2–13 B 2 electronic transition of the lowest triplet state in its c i s geometry. The metastable species was ...