Recent developments in the method of SQM force fields with application to 1-methyladenine

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

The method of Scaled Quantum Mechanical (SQM) force fields has been reviewed briefly and recent developments to make its use more automatic discussed. Essential features are the definition of internal coordinates by a computer program and also a first version of assigning scale factors automatically. SQM calculations have been applied on three tautomers of the title molecule. Completely optimized geometries include results also with a large basis set, 6-311G(d, p). We find no convincing evidence for the presence of any other tautomer than the N9H imino form.

Original languageEnglish
Pages (from-to)1211-1224
Number of pages14
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume53
Issue number8
DOIs
Publication statusPublished - Jul 30 1997

Keywords

  • Ab initio
  • Adenines
  • Force fields
  • SQM
  • Tautomerism
  • Vibrational spectra

ASJC Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy

Fingerprint Dive into the research topics of 'Recent developments in the method of SQM force fields with application to 1-methyladenine'. Together they form a unique fingerprint.

  • Cite this