It is shown that the singlet and triplet transition energies of hydrocarbons may be calculated by means of the generalised Mataga-Nishimoto approximation for the two-center Coulomb integrals.
Radial integrals in the Coulomb-Born approximation
β Scribed by Kunio Takagishi; Mitsushi Ohkura; Shinobu Nakazaki
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 535 KB
- Volume
- 85
- Category
- Article
- ISSN
- 0010-4655
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π SIMILAR VOLUMES
In order to evaluate the Coulomb and exchange integrals in the semiempirical SCF MO methods over an spd-basis of orbitals, an approximation of the model function of the Coulomb hole is used. The procedure of calculating mono-and bicentric Coulomb integrals based on the properties of Fourier transfor
## Abstract Generalized Born (GB) models provide, for many applications, an accurate and computationally facile estimate of the electrostatic contribution to aqueous solvation. The GB models involve two main types of approximations relative to the Poisson equation (PE) theory on which they are base