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A theoretical procedure for determining rovibrational eigenstates of van der Waals complexes
Author(s) -
Xie Daiqian,
Yan Guosen
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)66:2<119::aid-qua2>3.0.co;2-y
Subject(s) - rotational–vibrational spectroscopy , van der waals force , eigenvalues and eigenvectors , chemistry , basis (linear algebra) , van der waals surface , computational chemistry , force field (fiction) , van der waals radius , quantum mechanics , physics , molecule , mathematics , geometry
A theoretical procedure for determining rovibrational eigenstates of van der Waals complexes is presented. In this procedure, the self‐consistent field method is used to optimize the basis sets for bending and stretching motions in the van der Waals complex; then, the configuration‐interaction method is employed to produce converged results. Numerical radial basis functions are used in solving the vibrational eigenvalue problems. Comparison with other approaches for the Ar(SINGLE BOND)HCl complex is made. The results show that it is possible to obtain a comparable level of accuracy by using fewer configurations. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 66 : 119–122, 1998