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Atomic Polar Tensors Under Coordinate Transformation

Invariants of Atomic Polar Tensors Under Coordinate Transformation [Pg.83]

A quantity called effective atomic charge can be derived from tire atomic polar tensors. Originally it has been defined by King, et al. [105] from considerations of intensity sum rules using Cartesian coordinate representation of the dipole moment derivatives. [Pg.83]

The derivation stems from the Crawford s G-sum rule for infrared intensities. The experimental dipole moment derivatives are expressed as a column vector (dp/dQ) whose transpose dp/dQ) has a structure [Pg.83]

The dipole derivatives with respect to Cartesian coordinates are given by relation (4.13). In Eq. (4.25) the respective dipole derivative arrays are expressed as vectors [Pg.84]

The matrix product p M t P= A is defined in expression (2.15). A is a diagonal 6x6 matrix with elements a triplet of the reciprocal of molecular mass and die three principal moments of inertia. The second term in q. (4.27) denoted by Q, which represmits the rotational part of Eq. (4.27), is equal to [Pg.84]


B. Invariants of Atomic Polar Tensors Under Coordinate Transformation.83... [Pg.77]


See other pages where Atomic Polar Tensors Under Coordinate Transformation is mentioned: [Pg.101]    [Pg.253]   


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Atom transformation

Atomic coordinates

Atomic polar tensors

Atoms coordination

Coordinate transformation

Polar atoms

Polar coordinates

Polar tensors

Polarization atomic

Polarization tensor

Polarization, atoms

Polarized Atoms

Tensor coordinate transformation

Tensors transformation

Transformations under

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