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• W1999580515 abstract "Explicitly correlated CCSD(T)-F12b calculations have been carried out with systematic sequences of correlation consistent basis sets to determine accurate near-equilibrium potential energy surfaces for the X2Π and a4Σ− electronic states of the CCN radical. After including contributions due to core correlation, scalar relativity, and higher order electron correlation effects, the latter utilizing large-scale multireference configuration interaction calculations, the resulting surfaces were employed in variational calculations of the ro-vibronic spectra. These calculations also included the use of accurate spin-orbit and dipole moment matrix elements. The resulting ro-vibronic transition energies, including the Renner-Teller sub-bands involving the bending mode, agree with the available experimental data to within 3 cm−1 in all cases. Full sets of spectroscopic constants are reported using the usual second-order perturbation theory expressions. Integrated absorption intensities are given for a number of selected vibronic band origins. A computational procedure similar to that used in the determination of the potential energy functions was also utilized to predict the formation enthalpy of CCN, ΔHf(0K) = 161.7 ± 0.5 kcal/mol." @default.
• W1999580515 created "2016-06-24" @default.
• W1999580515 creator A5008631269 @default.
• W1999580515 creator A5011650111 @default.
• W1999580515 creator A5023579018 @default.
• W1999580515 creator A5029596133 @default.
• W1999580515 date "2011-10-14" @default.
• W1999580515 modified "2023-10-18" @default.
• W1999580515 title "Accurate <i>ab initio</i> ro-vibronic spectroscopy of the $tilde X^2 Pi$X̃2Π CCN radical using explicitly correlated methods" @default.
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• W1999580515 doi "https://doi.org/10.1063/1.3647311" @default.
• W1999580515 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22010720" @default.

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