Evaluation of vibrational force fields derived by using semiempirical and ab initio methods

D. M. Seeger, C. Korzeniewski, W. Kowalchyk

Research output: Contribution to journalArticlepeer-review

79 Scopus citations

Abstract

Modern semiempirical computational methods were surveyed for their ability to predict vibrational force fields. The MNDO, AM1, and PM3 methods were used to evaluate the harmonic force constants and vibrational frequencies of a series of structurally related molecules. Full symmetry and symmetrized internal valence force constants are reported. Results are compared to the experimental harmonic force constants and to values obtained from minimal and extended basis ab initio calculations. The PM3 Hamiltonian is evaluated for the first time and predicts frequencies with greater accuracy than MNDO or AM1. The semiempirical results agree well with ab initio values.

Original languageEnglish
Pages (from-to)6871-6879
Number of pages9
JournalJournal of physical chemistry
Volume95
Issue number18
DOIs
StatePublished - 1991

Fingerprint Dive into the research topics of 'Evaluation of vibrational force fields derived by using semiempirical and ab initio methods'. Together they form a unique fingerprint.

Cite this