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Angular dependence of Gaussian‐Lobe orbitals. I. Analysis of standard p ‐ and d ‐orbitals
Author(s) -
Le Rouzo H.,
Silvi B.
Publication year - 1978
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560130304
Subject(s) - multipole expansion , atomic orbital , linear combination of atomic orbitals , cubic harmonic , sto ng basis sets , physics , gaussian , slater type orbital , molecular orbital theory , molecular orbital , quantum mechanics , gaussian orbital , atomic physics , chemistry , ab initio , electron , molecule
Multipole expansions of Gaussian‐lobe atomic orbitals around their centers are theoretically investigated in order to study the exact angular dependence of such functions. Analytical expressions of the multipole coefficients are derived for standard lobe orbitals. It is shown that the average‐square values of multipole components are related to a unique orbital parameter λ. The numerical values of p ‐ and d ‐components are given for selected λ and the choice of this parameter is discussed on the basis of symmetry and computational arguments. The transferability of optimized atomic exponents from harmonic (or Cartesian) functions to lobe functions is established so that the possibility of applying the Gaussian‐lobe orbital approach in chemical studies is greatly extended.