nitrogen compounds/ energy differencegeometrical isomersdiazenefluoro derivativesbond-orbital calculationsN 2H 2H 2HFN 2F 2Improved bond-orbital calculations of the differential stability of cis—trans isomers in N 2H 2, NF and N 2F 2 show that the general trend along the series appears to be ...
Structure of alginate gels: interaction of diuronate units with divalent cations from density functional calculations. The complexation of (1鈫 4) linked 伪-L-guluronate (G) and 尾-D-mannuronate (M) disaccharides with Mg(2+), Ca(2+), Sr(2+), Mn(2+), Co(2+), Cu(2+), and Zn(2...
Short-time calculations show that, in these collisions, the formation of the OH bond and subsequent dissociation of the H−surface bond occur in ∼... J Ree,YH Kim,HK Shin - 《Journal of Physical Chemistry A》 被引量: 22发表: 1997年 Potential energy curves and dissociation energy of ...
In the early days of VB theory, in order to make energy calculations possible, Pauling and his contemporaries assumed that the orbitals could be considered orthogonal to each other [3,4]. This assumption resulted in a dramatic simplification for VB calculations and the resultant form of VB ...
s portfolio to reduce its emissions over time, it is forward-looking and prone to limitations. As a result, BlackRock publishes MSCI’s ITR metric for its funds in temperature range bands. The bands help to underscore the underlying uncertainty in the calculations and the variability of the ...
Bond functions in molecular excited states: MRD CI calculations for the A 3Σ +u, B 3Π g and W 3Δ u states of N 2 Using double-zeta plus polarization (DZP) basis sets systematically augmented with a variety of bond functions, the term dissociation energies are calculated for the A 3...
Extended double zeta Gaussian basis SCF LCAO MO calculations have been performed on various configurations of the linearly hydrogen-bonded water dimer and two of the triplet clusters which occur in both cubic and hexagonal ices. A hydrogen bond energy of −4.72 kcal/mole was found for the dimer...
s portfolio to reduce its emissions over time, it is forward-looking and prone to limitations. As a result, BlackRock publishes MSCI’s ITR metric for its funds in temperature range bands. The bands help to underscore the underlying uncertainty in the calculations and the variability of the ...
calculations (atoms and molecules) A3120T Electron correlation and CI calculations (atoms and molecules) A3520V Molecular ionization potentials, electron affinities, molecular core binding energy A3520G Molecular bond strengths, dissociation energies, hydrogen bonding A3420 Interatomic and intermolecular ...
Calculations of the charge on the aryl ring show that variations in ionicity of the M-C bonds correlate with variations in M-C bond energy. This strengthening of metal-aryl bonds accounts for numerous experimental results that indicate a preference for ortho-fluorine substituents. 展开 ...