Study of isotope effects in the ground state of the symmetrical isotopomers of CuCl2

Vibrational and rotational analyses of bands between 636 and 660nm in the red system of CuCl2

“…Values for the rotational constants B eff have been determined for a variety of levels. The values obtained for the levels of the X 2 P g state agree well with those measured by earlier workers [10][11][12] and follow isotopic scaling behaviour closely, almost to within experimental uncertainty. The same is not true for the B-values for the excited electronic states.…”

“…The vibrationally averaged bond lengths calculated from the B 000 values in Table 3 for the X 2 P g and E 2 P u states are r 00 0 ¼ 0:203624ð5Þ nm and r 0 0 ¼ 0:215434ð5Þ nm, respectively. We should recall that these are effective r 0 values, derived from the X = 3/2 spin (11) 0.0776 (12) SD of fit 0.0019 0.0018 No. of points 89 92 a The numbers in parentheses represent 1 standard deviation of the leastsquares fit, in units of the last quoted decimal place.…”

“…More recently, Ross and co-workers have studied the electronic spectrum of CuCl 2 in a heated cell by exciting individual rotational transitions in the red band system with a Kr ion laser [9] or a dye laser [10,11] and resolving the resultant fluorescence with a Fourier transform interferometer. They saw P-and R-lines only in the resolved fluorescence, consistent with an assignment to a 2 P u -2 P g transition.…”

The electronic spectrum of AgBr2: Ab initio benchmark vs. DFT calculations on the lowest ligand-field states including spin–orbit effects

“…Some years ago one of us published three articles on the spectroscopy of the first member of the noble-metal-dihalide family, the CuCl 2 molecule. In the first two, attention was focused on the nature of the ground state [2] and on the C and D fine-structure states derived from the 2 D g state [3] since, despite numerous and recent works dedicated to the experimental [4][5][6][7][8][9][10][11][12] and theoretical [13][14][15][16][17][18][19][20] study of CuCl 2 , many unsolved questions concerning several aspects of the spectroscopy of this apparently simple molecule needed a deeper explanation.…”

“…For CuCl 2 there exists much experimental information, ranging from the first reported optical absorption spectra [3,4] to several high-resolution spectroscopic studies that allowed the acquisition of rotationally resolved information of the excitation spectra [5][6][7][8][9]; studies in rare-gas matrices [10,11] provide accurate transition energies for the lowest excited states.…”