6533b86efe1ef96bd12cbcec

RESEARCH PRODUCT

Full configuration-interaction and coupled-cluster calculations of the indirect spin–spin coupling constant of BH

Magdalena PeculAlexander A. AuerJürgen Gauss

subject

Coupling constantCoupled clusterChemistryAb initio quantum chemistry methodsComputational chemistryGeneral Physics and AstronomyPhysical and Theoretical ChemistryConfiguration interactionSpin (physics)Molecular physicsDiatomic moleculeFull configuration interactionBasis set

description

Abstract Full configuration-interaction calculations of the indirect spin–spin coupling constant of the BH molecule have been carried out in order to investigate the performance of various coupled-cluster (CC) methods in the treatment of electron-correlation effects, while the corresponding basis set convergence is analyzed in CC singles and doubles calculations. Assuming additivity of correlation and basis set effects, a theoretical estimate of 50.67 Hz is obtained for the 11 B 1 H spin–spin coupling constant.

yearjournalcountryeditionlanguage
2003-01-01Chemical Physics Letters
https://doi.org/10.1016/s0009-2614(02)01825-0