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Molecular overlap integrals with exponential-type orbitals

✍ Scribed by Bhattacharya, A. K.; Dhabal, S. C.


Book ID
120653914
Publisher
American Institute of Physics
Year
1986
Tongue
English
Weight
793 KB
Volume
84
Category
Article
ISSN
0021-9606

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A strategy is presented for the calculation of two-center overlap integrals over Slater-type orbitals. Displaced orbitals are expanded in spherical harmonics with Lowdin ␣-functions Às coefficients. The exponentials in the ␣-functions are expanded, leading to representation in terms of stored E and