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• W2030671472 endingPage "4715" @default.
• W2030671472 startingPage "4699" @default.
• W2030671472 abstract "The orthogonally spin‐adapted linear‐response coupled‐cluster (LRCC) theory with singly and doubly excited clusters (CCSD) was employed to calculate quadrupole moment functions of the HF and N2 molecules in their ground electronic states. We also calculated several potential energy curves for both systems using various CC and non‐CC methods, ranging from the limited and full configuration interaction (CI) and first‐order CI (FOCI) to finite‐order many‐body perturbation theory. FOCI and related complete active space self‐consistent field (CASSCF) methods were used in both energy and quadrupole moment calculations. Most of the calculations were performed using the medium‐size basis set of TZ+2P quality devised by Sadlej [A. Sadlej, Coll. Czech. Chem. Commun. 53, 1995 (1988)] for high‐level ab initio calculations of electrostatic molecular properties. In addition, a number of model CC calculations using small basis sets were performed, for which the exact full CI results, both for the energy and multipole moments, are available. It was demonstrated that the CCSD approach provides a realistic description of quadrupole moment functions, for all relevant geometries in the case of HF and for internuclear separations up to 1.5 times the equilibrium bond length for N2. The results of this study will be used for the analysis of the rovibrational dependence of quadrupole moments and for the calculation of quadrupole transition moments for both HF and N2." @default.
• W2030671472 created "2016-06-24" @default.
• W2030671472 creator A5036199301 @default.
• W2030671472 creator A5039468575 @default.
• W2030671472 creator A5052459169 @default.
• W2030671472 creator A5053130326 @default.
• W2030671472 date "1996-03-22" @default.
• W2030671472 modified "2023-10-13" @default.
• W2030671472 title "Molecular quadrupole moment functions of HF and N₂. I.<i>Ab</i><i>initio</i>linear‐response coupled‐cluster results" @default.
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