Title of article :
Convergence of variational calculations of the ground-state energy of HF dimer
Author/Authors :
Volobuev، نويسنده , , Yuri and Necoechea، نويسنده , , William C and Truhlar، نويسنده , , Donald G، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2000
Pages :
4
From page :
471
To page :
474
Abstract :
We report large-scale quantum mechanical calculations for the ground-state energy E0 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.
Journal title :
Chemical Physics Letters
Serial Year :
2000
Journal title :
Chemical Physics Letters
Record number :
1773837
Link To Document :
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