화학공학소재연구정보센터
Chemical Physics Letters, Vol.368, No.1-2, 172-176, 2003
Full configuration-interaction and coupled-cluster calculations of the indirect spin-spin coupling constant of BH
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 (BH)-B-11-H-1 spin-spin coupling constant. (C) 2002 Elsevier Science B.V. All rights reserved.