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searching for Linear combination of atomic orbitals 7 found (47 total)

alternate case: linear combination of atomic orbitals

PLATO (computational chemistry) (789 words) [view diff] no match in snippet view article

PLATO (Package for Linear-combination of ATomic Orbitals) is a suite of programs for electronic structure calculations. It receives its name from the

Wai-Yim Ching (1,149 words) [view diff] exact match in snippet view article find links to article

Structure Method for Complex Materials: The orthogonalized linear combination of atomic orbitals. The Magnetism of Amorphous Metals and Alloys. World Scientific

Activation strain model (1,887 words) [view diff] exact match in snippet view article find links to article

having different parentage. This change in parentage in the linear combination of atomic orbitals results in the LUMO of CH 3 CH 2 OH 2 + {\displaystyle {\ce

John C. Slater (8,015 words) [view diff] exact match in snippet view article find links to article

type orbitals (STOs) and atomic shielding constants, 1931: linear combination of atomic orbitals, van der Waals forces (with Jack Kirkwood, as a Chemistry

Born–Oppenheimer approximation (5,075 words) [view diff] no match in snippet view article find links to article

{\displaystyle \mathbf {R} } . For example, in the molecular-orbital-linear-combination-of-atomic-orbitals (LCAO-MO) approximation, χ k {\displaystyle \chi _{k}} is

Rayleigh theorem for eigenvalues (3,103 words) [view diff] no match in snippet view article find links to article

"Total-energy calculations for Si with a first-principles linear-combination-of-atomic-orbitals method". Physical Review B. 25 (2): 1109–1115. Bibcode:1982PhRvB

Nitrogen-vacancy center (7,096 words) [view diff] case mismatch in snippet view article find links to article

particular, several theoretical works have been done, using the Linear Combination of Atomic Orbitals (LCAO) approach,[citation needed] to build the electronic