Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7846045 | Journal of Quantitative Spectroscopy and Radiative Transfer | 2018 | 25 Pages |
Abstract
The molecular potential energy function and electronic dipole moment function for the ground state of CaF were studied with MRCI, ACPF, and RCCSD(T) ab initio calculations. The RCCSD(T) potential function reproduces the experimental vibrational intervals to within â¼2 cmâ1. The RCCSD(T) dipole moment at the equilibrium internuclear separation agrees well with the experimental value. Over a wide range of internuclear separations, far beyond the range associated with the observed spectra, the ab initio dipole moment functions are similar and highly linear. An extended Morse oscillator (EMO) potential function was also obtained by fitting the observed lines of the laboratory vibration-rotation and pure rotation spectra of the 40CaF X2Σ+ ground state. The fitted potential reproduces the observed transitions (vâ¯â¤â¯8, Nâ¯â¤â¯121, Îvâ¯=â¯0, 1) within their experimental uncertainties. With this EMO potential and the RCCSD(T) dipole moment function, line lists for 40CaF, 42CaF, 43CaF, 44CaF, 46CaF, and 48CaF were computed for vâ¯â¤â¯10, Nâ¯â¤â¯121, Îvâ¯=â¯0-10. The calculated emission spectra are in good agreement with an observed laboratory spectrum of CaF at a sample temperature of 1873â¯K.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Spectroscopy
Authors
Shilin Hou, Peter F. Bernath,