Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Atomic dipole moment

SpartanView models provide information about molecular energy dipole moment atomic charges and vibrational frequencies (these data are accessed from the Properties menu) Energies and charges are available for all quantum mechanical models whereas dipole moments and vibrational frequencies are provided for selected models only... [Pg.1265]

All properties (energy dipole moment atomic charges) and geometry parame ters (distance angle dihedral angle) can be animated or stepped through... [Pg.1273]

After you choose the computation method and options, you can use Start Log on the File menu to record results, such as total energies, orbital energies, dipole moments, atomic charges, enthalpies of formation (for the CNDO, INDO, MINDO/3, MNDO, AMI, PM3, ZINDO/I, and ZINDO/S methods), etc. [Pg.120]

This section serves as a practical introduction to the SPARTANView program for Power Mac s and PC s (Windows 95/NT). It will show you how to 1) view and manipulate molecules on screen, 2) measure bond distances, angles and dihedral angles, 3) display energies, dipole moments, atomic charges and frequencies and 4) display graphical surfaces and maps. [Pg.5]

Energies, dipole moments, atomic charges and frequencies are available under the Properties menu. [Pg.8]

Atomic dipole moment Atomic dipole moment JnP(r) r"A = p with n = 1... [Pg.63]

Atomic volume Atomic charge Atomic dipole moment Atomic energy Interatomic surface Covalent bond... [Pg.63]

Dasgupta, S. Smyth, C. P., Microwave Absorption and Molecular Structure in Liquids. LXX. Dipole Moment, Atomic Polarization, and Dielectric Relaxation in Polymethylpolysiloxanes. J. Chem. Phys. 1967, 47, 2911-2916. [Pg.114]

Second, the polarizability of a medium can arise from the polarizabilities of the atoms or molecules composing it, even if they have no permanent dipole moment. Atoms or molecules that lack permanent dipoles have electronic polarizability, a tendency of nuclear or electronic charge distributions to shift slightly within the atom, in response to an electric field (see Chapter 24). The electronic polarizabilities of hydrocarbons and other nonpolar substances are the main contributors to their dielectric constants (D 2). [Pg.373]

In this chapter, we have carried out systematic investigations, comparing calculations carried out using the standard models of ab initio theory with experintental measurements of geometrical structures, dipole moments, atomization energies, reaction enthalpies and conformational barriers. In addition, we investigated van der Waals systems in Section 8.5. Let us now take stock of these calculations to see where the best calculations - namely, those carried out at the CCSD(T) level - stand vis-d-vis the best experiments. [Pg.357]

Dipole Moments, Atomic Charges, and Carbon Inner-Shell Binding Energies of the Fluorinated Methanes . [Pg.294]


See other pages where Atomic dipole moment is mentioned: [Pg.168]    [Pg.153]    [Pg.142]    [Pg.18]    [Pg.247]    [Pg.168]    [Pg.168]    [Pg.164]    [Pg.76]    [Pg.85]    [Pg.248]    [Pg.3292]    [Pg.295]    [Pg.103]   
See also in sourсe #XX -- [ Pg.50 , Pg.323 ]




SEARCH



Atomic axial tensor (magnetic dipole moment

Atomic dipole

Atomic polar tensors (dipole moment

Dipole moment, electric atomic unit

Dipole moment, inter-atomic

Dipole moments atomic contributions

Electric dipole moments Of atoms

Surface induced dipole moment of adsorbed atoms

© 2024 chempedia.info