We used this method together with state-of-the-art ab initio calculations
of the pair potential to obtain good agreement with experimental data in a wide range of temperatures (22).
This view is supported by the energetics of the different configurations- The semiempirical PM3 and ab initio calculations
also provide an estimate of the total energy of the four structural phases, which is the net result of electronic kinetic energies and the interactions between all electrons and atomic cores in the system.
Ab initio calculation
of vibrational absorption and circular dichroism spectra using density functional force fields.
The optimized geometries, conformational stabilities, infrared intensities, Raman Activities, depolarization ratios and vibrational wave number have been obtained from MP2/6-31G(d) ab initio calculations
Ab Initio calculations
were performed al the CASPT2 level of theory (CAS(4,4)), using Dunning's augmented basis Sets (spdf for Ne and N, and spd for It).
Okano's research focused on ab initio calculations
of homogeneous mercury-bromine and -chlorine kinetics with the goal of improving existing mercury prediction models for coal combustion flue gas.
We will combine our expertise in ab initio calculations
and HA film growth techniques to seek a highly anisotropic AF HA films.
These measurements are compared to the results of ab initio calculations
carried out using 6-31+G(d) Gaussian basis set for a restricted Hartree-Fock computation.
1,3] diagram spectra to be described below [13-15], carried out in conjunction with relativistic multiconfigurational Dirac-Fock (RMCDF) ab initio calculations
, also supports this interpretation, and provide accurate numerical estimate of the magnitude of the contribution from these effects to the lineshape.
In addition, the potential energy surface features are compared to recently reported Ab Initio calculations
for similar systems.