First-principles calculations of anharmonic vibrational spectroscopy of large molecules

R. B. Gerber, G. M. Chaban, B. Brauer, Y. Miller

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

50 Scopus citations


This chapter describes the methods for computing directly the anharmonic vibrational spectra of polyatomic molecules from potential surface points obtained from electronic structure theory. The focus is laid on the state of the art of the methodology, on the approximations and the algorithms involved and their limitations, and on the scaling of the computational effort with the number of vibrational modes. The performance of different electronic structure methods in obtaining accurate vibrational spectra is assessed by comparing the theoretical predictions with experiment for various test cases. Vibrational spectroscopy is a tool of great importance for identifying molecular species, exploring their properties, and learning about their potential energy surfaces. A variety of methods for performing anharmonic vibrational spectroscopy computations were developed to address these and related systems. At the early stages, essentially all the methods were developed for potential surfaces available as explicit analytic functions of the coordinates. Some of the many open problems and challenges in this field have also been discussed in the chapter.

Original languageEnglish
Title of host publicationTheory and Applications of Computational Chemistry
Subtitle of host publicationThe First Forty Years
Number of pages30
ISBN (Print)9780444517197
StatePublished - 1 Dec 2005
Externally publishedYes

ASJC Scopus subject areas

  • General Chemistry


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