Ro-vibrational levels and their (e-f) splitting of acetylene molecule calculated from new potential energy surfaces
نویسندگان
چکیده
Ro-vibrational energy levels of acetylene are reported using variational nuclear motion calculations from new ab initio and empirically optimized full six-dimensional potential surfaces in the ground electronic state molecule. The account for triple, quadruple quintuple excitations as well relativistic diagonal Born-Oppenheimer corrections. Variational were performed exact kinetic operator orthogonal coordinates. convergence versus size vibrational basis set functions was verified. Our best surface that includes above-mentioned contributions provides RMS (obs.-calc.) errors 0.95 cm−1 five fundamental levels. largest contribution to error is caused primarily by a significant deviation ν4 frequency. Experimental values 120 band origins used adjust few lower-order parameters surface. average drops down 0.45 or 0.25 function with two seven adjusted corresponding quadratic force field terms one third order term. splitting (e – f) rovibrational doublets their J dependence calculated high accuracy due Coriolis interactions. Computed splittings allow check correctness assignment empirical estimation an extended range up 9500 shows can be future assignments not observed ro-vibrational comparison experimental C2D2 13C2H2 isotopologues also reported.
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ژورنال
عنوان ژورنال: Journal of Quantitative Spectroscopy & Radiative Transfer
سال: 2022
ISSN: ['1879-1352', '0022-4073']
DOI: https://doi.org/10.1016/j.jqsrt.2022.108349