Performance of the hybrid density functionals in the determination of the geometric structure, vibrational frequency and singlet-triplet energy separation of CH2, CHF, CF2, CCl2 and CBr2

Research output: Contribution to journalArticlepeer-review

Abstract

The geometric structure, vibrational frequency, dipole moment and singlet-triplet energy separation of CH2, CHF, CF2, CCl2 and CBr2 has been investigated using B3LYP, B3P86 and B3PW91 hybrid density functionals. For CH2, the density functionals predict the equilibrium C-H bond length, H- C-H bond angle and vibrational frequency to an accuracy comparable to high level ab initio methods. However, only B3LYP functional produces reasonable singlet-triplet energy separation. Also estimates of the singlet-triplet energy separation of CHF and CF2 indicate B3LYP produces a better agreement with experiment than B3P86 or B3PW91.

Original languageEnglish
Pages (from-to)175-186
Number of pages12
JournalJournal of Molecular Structure: THEOCHEM
Volume492
Issue number1-3
DOIs
StatePublished - Nov 29 1999

Keywords

  • Halocarbenes
  • Hybrid density functionals
  • Methylene
  • Singlet-triplet energy separation

Fingerprint

Dive into the research topics of 'Performance of the hybrid density functionals in the determination of the geometric structure, vibrational frequency and singlet-triplet energy separation of CH2, CHF, CF2, CCl2 and CBr2'. Together they form a unique fingerprint.

Cite this