Unified treatment of complex and real rotation-angular functions for two-center overlap integrals over arbitrary atomic orbitals
نویسندگان
چکیده
منابع مشابه
Numerical Evaluation of Two–Center Overlap Integrals Over Slater–Type Orbitals and Convergence Properties
Motivation. Among the molecular integrals, the two-center overlap integrals play a major role in any accurate molecular structure calculation. They are central to the calculation of multicenter overlap integrals when using the series expansion formulae for Slater type functions about a new center. Consequently, these integrals require an accurate and fast numerical evaluation. Recently, we show...
متن کاملSymbolic tabulation of overlap integrals over Slater orbitals
We have used computer algebra CA to tabulate closed expressions for over lap integrals of Slater orbitals with principal quantum numbers to con taining symbolic molecular parameters Also we have constructed precise closed expressions for a range of overlap integrals de ned by higher quantum numbers and numerical bond lengths and or screening constants Numerical values obtained from both sets of...
متن کاملEfficient algorithm for two-center Coulomb and exchange integrals of electronic prolate spheroidal orbitals
We present a fast algorithm to calculate Coulomb/exchange integrals of prolate spheroidal electronic orbitals, which are the exact solutions of the single-electron, two-center Schrödinger equation for diatomic molecules. Our approach employs Neumann’s expansion of the Coulomb repulsion 1/jx yj, solves the resulting integrals symbolically in closed form and subsequently performs a numeric Taylor...
متن کاملRotation matrices for real spherical harmonics: general rotations of atomic orbitals in space-fixed axes
The angular factors of atomic orbitals are real spherical harmonics. This is independent of the choice of basis function. In the course of molecular electronic structure calculations, numerous rotations of real spherical harmonics are required in a suitably defined space-fixed co-ordinate system. The origin and axes are space-fixed and rotation matrices defined on a basis of spherical harmonics...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Mathematical Chemistry
سال: 2010
ISSN: 0259-9791,1572-8897
DOI: 10.1007/s10910-010-9792-1