CASSCF and CCI calculations of the vibrational band strengths of HCN

Details CASSCF and CCI calculations of the vibrational band strengths of HCN CASSCF and CCI calculations of the vibrational band strengths of HCN

Sep 1985

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1985jchph..83.3034j&link_type=abstract

Journal of Chemical Physics (ISSN 0021-9606), vol. 83, Sept. 15, 1985, p. 3034-3041.

Physics

Chemical Physics

54

Configuration Interaction, Hydrocyanic Acid, Self Consistent Fields, Stellar Atmospheres, Stellar Composition, Vibrational Spectra, Carbon Stars, Dipole Moments, Potential Energy, Stellar Models, Transition Probabilities

Scientific paper

HCN has been observed to be a constituent of late type carbon-rich stellar atmospheres and has recently been suggested to be a very important opacity source in cooler carbon stars. The transitions giving rise to the combination vibration-rotation bands in the near infrared region may be expected to be the most important HCN transitions for the structure of the carbon-star atmospheres. In this paper CASSCF and CCI calculations of vibrational bands in the interval 300-10,000/cm are presented. Accounting for the HCN opacity extends the model atmosphere by a factor of 5, and lowers the gas pressure in the surface layers by one or two orders of magnitude. The structures, e.g., the gas pressures, in the upper layers of these models are uncertain by more than a factor of 3 as a result of the uncertainties in the potential surface of the molecule and in the method for handling the degeneracy for the vibrational bands. These uncertainties are, however, of minor importance in practical applications in present carbon-star work.

Affiliated with

Also associated with

No associations

Rating

CASSCF and CCI calculations of the vibrational band strengths of HCN does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with CASSCF and CCI calculations of the vibrational band strengths of HCN, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and CASSCF and CCI calculations of the vibrational band strengths of HCN will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-801565