Heyrovska, Bond lengths, Bond angles and Bohr Radii from Ionization Potentials Related via the Golden Ratio for H2+, O2, O3, H2O, SO2, NO2 and ... R Heyrovska - 《Social Science Electronic Publishing》 被引量: 7发表: 2013年 Bond Lengths, Bond Angles and Bohr Radii from Ionization Po...
AlievingentaconnectRussian Journal of General Chemistry C/c of Zhurnal Obshchei KhimiiG. M. Nazin, V.G. Prokudin, V.V. Dubikhin, Z.G. Aliev, V. L. Zbarskii, N.V. Yudin, A.V. Shas- tin, Relation between the N-NO2 bond length and stability of the secondary nitramines, Rus. ...
The H-bonding energy correlates well with the increment of ring perimeter and the change of ring bond angle. For nitrocyclopropane∙∙∙HF, the effect of H-bond on the ring strain energy is notable, while for the other complex, it is negligible. Therefore, for nitrocyclopropane∙∙...
A diabatic representation has been obtained by transforming the adiabatic CI wavefunctions in such a way that the resulting states have equal diagonal terms for the dipole moments perpendicular to the bisector of the bond angle. The method is tested for three different cross-sections of the ...
By using a bond lengths–bond angle Hamiltonian, the molecular states have been expanded in a diabatic electronic basis and in primitive, optimized, and Born–Oppenheimer vibrational basis functions. We have optimized the diabatic potentials with respect to 191 observed bands up to 10 000 cm−...
H-Bond Donor 1 H-Bond Acceptor 3 Rotatable Bond Count 3 Tautomer Count 3 Exact Mass 287.188529 MonoIsotopic Mass 287.188529 Topological Polar Surface Area 32.7 Heavy Atom Count 21 Formal Charge 0 Complexity 397 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count...
Some ab-initio valence-bond wave-functions are reported for the π-electrons of the ground-states of O3, NO2, and CH2N2. Examination of these wave-functions provides further support for the hypothesis that, for the ground-states of many electron-excess molecules, important valence-bond structur...
A diabatic representation has been obtained by transforming the adiabatic CI wavefunctions in such a way that the resulting states have equal diagonal terms for the dipole moments perpendicular to the bisector of the bond angle. The method is tested for three different cross-sections of the ...
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Compare the bond lengths of N-N in N2O3, N2O4, N2H4 and N2F4 by %s character as well as ...