Effective atomic orbitals for fuzzy atoms.
نویسندگان
چکیده
The method of extracting effective atomic orbitals and effective minimal basis sets from molecular wave function characterizing the state of an atom in a molecule is developed in the framework of the "fuzzy" atoms. In all cases studied, there were as many effective orbitals that have considerable occupation numbers as orbitals in the classical minimal basis. That is considered to be of high conceptual importance.
منابع مشابه
The atomic orbitals of the topological atom.
The effective atomic orbitals have been realized in the framework of Bader's atoms in molecules theory for a general wavefunction. This formalism can be used to retrieve from any type of calculation a proper set of orthonormalized numerical atomic orbitals, with occupation numbers that sum up to the respective Quantum Theory of Atoms in Molecules (QTAIM) atomic populations. Experience shows tha...
متن کاملOne- and two-center physical space partitioning of the energy in the density functional theory.
A conceptually new approach is introduced for the decomposition of the molecular energy calculated at the density functional theory level of theory into sum of one- and two-atomic energy components, and is realized in the "fuzzy atoms" framework. (Fuzzy atoms mean that the three-dimensional physical space is divided into atomic regions having no sharp boundaries but exhibiting a continuous tran...
متن کاملFUZZY GOULD INTEGRABILITY ON ATOMS
In this paper we study the relationships existing between total measurability in variation and Gould type fuzzy integrability (introduced and studied in [21]), giving a special interest on their behaviour on atoms and on finite unions of disjoint atoms. We also establish that any continuous real valued function defined on a compact metric space is totally measurable in the variation of a regula...
متن کاملAtomic Orbital Basis Sets for Molecular Interactions
In preparation for computational work with molecular orbitals written as linear combinaions of atomic orbitals, for first and second row atoms, we have developed a general procedure to parametrize linear combinations of Gaussian orbitals. We used a Gaussian transform, and a Gauss-Legendre quadrature, to express hydrogenic orbitals (with the correct long-range dependence for collisions) as contr...
متن کاملAn investigation of nodal structures and the construction of trial wave functions.
The factors influencing the quality of the nodal surfaces, namely, the atomic basis set, the single-particle orbitals, and the configurations included in the wave-function expansion, are examined for a few atomic and molecular systems. The following empirical rules are found: the atomic basis set must be fairly large, complete active space and natural orbitals are usually better than Hartree-Fo...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 130 23 شماره
صفحات -
تاریخ انتشار 2009