منابع مشابه
What is the ground electronic state of KO?
High-level, restricted coupled cluster with singles, doubles, and perturbative triples calculations are performed to determine the ground electronic state of KO. In the absence of spin–orbit coupling, we find that the ground state is a S state, with a P state lying just over 200 cm higher in energy. We ascertain that basis set extension, higher-order correlation energy, mass-velocity, and Darwi...
متن کاملElectronic quadrupole and hexadecapole moment of Ni II ground state
We obtain the electronic quadrupole and hexadecapole moments of the Ni II ground state to be -0.493 au and 0.204 au using relativistic configuration interaction methodology. These results are in good agreement with available experimental results. Apparently this is the first time an electronic hexadecapole moment has been calculated for an atom.
متن کاملGround-state electronic destabilization via hyperconjugation in aspartate aminotransferase.
Binding isotope effects for l-aspartate reacting with the inactive K258A mutant of PLP-dependent aspartate aminotransferase to give a stable external aldimine intermediate are reported. They provide direct evidence for electronic ground-state destabilization via hyperconjugation. The smaller equilibrium isotope effect with deazaPLP-reconstituted K258A indicates that the pyridine nitrogen plays ...
متن کاملAssignment of carotene S* state features to the vibrationally hot ground electronic state.
The so-called S* state has been suggested to play an important role in the photophysics of beta-carotene and other carotenoids in solution and photosynthetic light-harvesting complexes, yet its origin has remained elusive. The present experiments employing temperature-dependent steady-state absorption spectroscopy and ultrafast pump-supercontinuum probe (PSCP) transient absorption measurements ...
متن کاملAnharmonic Spectroscopic Study of the Ground Electronic State of Various C4 Radical Isotopomers
Quartic force fields for the ground electronic states of the most stable C4 radical isomers [l-C4(X 3 g ) and r-C4(X Ag)] are computed at the same level of theory. These computations are performed using interaction configuration ab initiomethods and the cc-pVTZ basis set. These force fields on symmetry-adapted coordinates are derived from full six-dimensional potential energy surfaces generated...
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ژورنال
عنوان ژورنال: Journal of the American Chemical Society
سال: 1974
ISSN: 0002-7863,1520-5126
DOI: 10.1021/ja00826a002