Dipole moment computed

ZINDO is an adaptation of INDO speciflcally for predicting electronic excitations. The proper acronym for ZINDO is INDO/S (spectroscopic INDO), but the ZINDO moniker is more commonly used. ZINDO has been fairly successful in modeling electronic excited states. Some of the codes incorporated in ZINDO include transition-dipole moment computation so that peak intensities as well as wave lengths can be computed. ZINDO generally does poorly for geometry optimization. 

Formaldehyde also provides another excellent opportunity to compare the dipole moments computed via one-particle and Cl-Singles methods. In order to da so, r-null need to do two things ... 

Fig. 4 The shortest member of the family of styryl-type voltage sensing dyes. This figure shows the dipole moments computed by INDO/S-CIS [unpublished work by the author] for the ground state and for the excited state following vertical absorption of a photon while remaining planar. The sign of the dipole is seen to reverse...

The next column of Table 2.4 lists the total dipole moment computed for the H N HF complex by each basis set. As mentioned, the formation of the H-bond causes a panoply of electron density shifts, both within each monomer and some from one to the other. Ft is in-... 

Dipole Moment The dipole moment of a molecule is the first moment of the electric charge density expansion. All normal paraffins have a value of zero. Charge separation within the molecule due to electronegativity differences between bonded atoms increases the dipole moment. Computational chemistry software uses the electron density distribution of the optimized molecule to calculate dipole moments. 

The difference in jp and Dp is the incorporation of orbital relaxation for the reference determinant, so that the results for a dipole moment computed with the relaxed density matrix gives precisely the same results as if it were done by differentiating the CC energy in a finite-field calculation,... 

DFT calculations show that the dipole moment is due to not only CT between the molecules, but also the polarization of the electronic clouds within each molecule. For example, upon increasing the intermolecular distance between the TTF and TCNQ molecules the value of the M(Z) dipole moment computed from the Mulliken charges decreases almost to zero already for an intermolecular distance of 5 A. However, the dipole moment obtained directly from the SCF procedure decreases much slower. In the systems exhibiting weak CT, the dipole moment mostly originates from polarization interactions. 

The Balasubramanian-Wang computed dissociation energy of YH (3.05 eV) agreed with a value of 2.95 eV obtained by LanghofTet al. (1986). However, the dipole moment computed recently by Balasubramanian (1990) using (4s 4p 4d 5s ) RECPs with a large basis set was found to be 0.3 D lower than the value of Langhoff et al. 

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