ISSN:
0192-8651
Keywords:
Dunham method
;
rovibrational energy levels
;
rovibrational Schrödinger equation
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
A numerical algorithm of the Dunham method for the solution of the rovibrational Schrödinger equation is proposed. It uses a new quasi-Hermitian method of constructing the optimal approximate polynomial for the tabularly defined potential curve of a diatomic molecule obtained from an ab initio calculation. In this method the optimal polynomial approximates the potential curve and its derivatives, but it uses only information about the potential curve for its construction. This property of the new method arises from analysis of a spectral representation of the optimal polynomial to determine how well it approximates the potential curve and its derivatives. Appropriate derivatives of the potential curve, needed in the Dunham method, are calculated by recurrence relations. Comparison with the finite-difference method shows that the precision of both methods is similar, while the Dunham method is hundreds of times faster. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 94-101, 1998
Additional Material:
6 Tab.
Type of Medium:
Electronic Resource
