Intracule functional models. V. Recurrence relations for two-electron integrals in position and momentum space.
نویسندگان
چکیده
The approach used by Ahlrichs [Phys. Chem. Chem. Phys., 2006, 8, 3072] to derive the Obara-Saika recurrence relation (RR) for two-electron integrals over Gaussian basis functions, is used to derive an 18-term RR for six-dimensional integrals in phase space and 8-term RRs for three-dimensional integrals in position or momentum space. The 18-term RR reduces to a 5-term RR in the special cases of Dot and Posmom intracule integrals in Fourier space. We use these RRs to show explicitly how to construct Position, Momentum, Omega, Dot and Posmom intracule integrals recursively.
منابع مشابه
Intracule functional models. V. Recurrence relations for two-electron integrals in position and momentum spacew
The approach used by Ahlrichs [Phys. Chem. Chem. Phys., 2006, 8, 3072] to derive the Obara-Saika recurrence relation (RR) for two-electron integrals over Gaussian basis functions, is used to derive an 18-term RR for six-dimensional integrals in phase space and 8-term RRs for three-dimensional integrals in position or momentum space. The 18-term RR reduces to a 5-term RR in the special cases of ...
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عنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 13 7 شماره
صفحات -
تاریخ انتشار 2011