화학공학소재연구정보센터
Chemical Physics Letters, Vol.330, No.3-4, 471-474, 2000
Convergence of variational calculations of the ground-state energy of HF dimer
We report large-scale quantum mechanical calculations for the ground-state energy E-0 of the HF dimer on the SQSBDE potential energy surface of Quack and Suhm to compare with the recent calculations of Mladenovic and Lewerenz, who recently reported significantly lower energies than all previously published results. We confirm their results within 0.01 cm(-1) with bases of 21 824-29 541 functions built on asymptotic HF monomer vibrational eigenfunctions.