Vibrational energy levels of formaldehyde
Journal Article
·
· J. Chem. Phys.; (United States)
Vibrational energies for nonrotating H/sub 2/CO and D/sub 2/CO are calculated using unadjusted and adjusted ab initio quartic force fields in normal mass-weighted coordinates. Converged energies are obtained using uncoupled anharmonic oscillator and vibrational self-consistent field basis sets and are compared with experiment. Strong ''Fermi-like'' resonances are found involving the CH symmetric and antisymmetric stretches.
- Research Organization:
- Department of Chemistry, Illinois Institute of Technology, Chicago, Illinois 60616
- DOE Contract Number:
- W-31109-ENG-38
- OSTI ID:
- 5886703
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 82:9; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
Similar Records
Kinetic anharmonic coupling in the trihalomethanes: A mechanism for rapid intramolecular redistribution of CH stretch vibrational energy
Theoretical study of vibrational overtone spectroscopy and dynamics in methanol
Polyatomic, anharmonic, vibrational-rotational analysis. Application to accurate Ab initio results for formaldehyde
Journal Article
·
Mon Jun 01 00:00:00 EDT 1987
· J. Chem. Phys.; (United States)
·
OSTI ID:6855744
Theoretical study of vibrational overtone spectroscopy and dynamics in methanol
Conference
·
Mon Dec 30 23:00:00 EST 1996
·
OSTI ID:437296
Polyatomic, anharmonic, vibrational-rotational analysis. Application to accurate Ab initio results for formaldehyde
Journal Article
·
Mon Dec 31 23:00:00 EST 1984
· J. Comput. Chem.; (United States)
·
OSTI ID:5629580