Anharmonic force fields from density functional theory

Dressler, Sigmar; Thiel, Walter

doi:10.1016/S0009-2614(97)00552-6

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Anharmonic force fields from density functional theory

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Dressler, S., & Thiel, W. (1997). Anharmonic force fields from density functional theory. Chemical Physics Letters, 273(1-2), 71-78. doi:10.1016/S0009-2614(97)00552-6.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0024-5CD2-A

Abstract

A finite difference procedure has been implemented for calculating anharmonic force fields by density functional theory The numerical precision of this approach is investigated, and guidelines are recommended. Comparisons with experiment and ab initio results for several small molecules show that density functional calculations yield realistic anharmonic force fields and spectroscopic constants. Possible applications are outlined.