On the calculation of molecular dipole moments |
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Authors: | Claude Giessner-Prettre Dr Alberte Pullman |
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Institution: | (1) Institut de Biologie Physico-Chimique, 13, rue P. et M. Curie, Paris 5è, France |
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Abstract: | The approximation made in the calculation of molecular dipole moments by including only the point charges and the atomic dipoles is evaluated in different all-valence (or all)-electrons MO procedures. In the CNDO method, the use of the exact formula after retransformation of the atomic basis into Slater orbitals gives poorer values than the Pople-Segal's procedure. |
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