title: Algebraic-diagrammatic construction polarization propagator approach to indirect nuclear spin-spin coupling constants.
abstract: A new polarization propagator approach to indirect nuclear spin-spin coupling constantans is formulated within the framework of the algebraic-diagrammatic construction (ADC) approximation and implemented at the level of the strict second-order approximation scheme, ADC(2). The ADC approach possesses transparent computational procedure operating with Hermitian matrix quantities defined with respect to physical excitations. It is size-consistent and easily extendable to higher orders via the hierarchy of available ADC approximation schemes. The ADC(2) method is tested in the first applications to HF, N(2), CO, H(2)O, HCN, NH(3), CH(4), C(2)H(2), PH(3), SiH(4), CH(3)F, and C(2)H(4). The calculated indirect nuclear spin-spin coupling constants are in good agreement with the experimental data and results of the second-order polarization propagator approximation method. The computational effort of the ADC(2) scheme scales as n(5) with respect to the number of molecular orbitals n, which makes this method promising for applications to larger molecules.
authors.affiliation: A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 1 Favorsky Street, 664033 Irkutsk, Russia.
authors.forename: I L
authors.initials: IL
authors.lastname: Rusakova
authors.forename: L B
authors.initials: LB
authors.lastname: Krivdin
authors.forename: Yu Yu
authors.initials: YY
authors.lastname: Rusakov
authors.forename: A B
authors.initials: AB
authors.lastname: Trofimov