An integral-partitioned multiple perturbation theory: calculations on boron hydrides
CHEMICAL PHYSICS LETTERS(1986)
摘要
Rayleigh-Schrödinger multiple perturbation theory is examined with the size of the electron-interaction integrals determining the partitioning of the Hamiltonian. Ab initio applications of fourth-order theory for BH 3 , B 2 H 6 , B 3 H 7 , B 3 H 9 , and B 4 H 8 using a localized orbital basis show that increasing size of the system reduces the percentage of integrals needed without substantial loss of accuracy. With 12% of the integrals the deviation from the conventional fourth-order calculation for B 3 H 9 is as little as 3 millihartree.
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关键词
perturbation theory
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