Accurate electric multipole moments for HCN and HCP from CCSD(T) calculations with large Gaussian basis sets |
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Authors: | George Maroulis Claude Pouchan |
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Affiliation: | (1) Laboratoire de Chimie Structurale, URA CNRS 474, Université de Pau et des Pays de l'Adour, F-64000 Pau, France;(2) Present address: Department of Chemistry, University of Patras, GR-26110 Patras, Greece |
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Abstract: | Summary Accurate values of the electric multipole moments of HCN and HCP have been obtained from self-consistent field (SCF) and coupled-cluster (CCSD(T)) calculations. With the origin at the centre of mass and hydrogen along the positive molecular axis in both systems, a [9s5p2d/10s7p5d3f/10s7p5d3f] basis set is expected to predict near-Hartree-Fock values for the dipole (=1.2962ea0), quadrupole (=2.1046ea02), octopole (=10.088ea03) and the hexadecapole (=24.23ea04) moment of HCN. An analogous basis set, [9s5p2d/10s7p5d3f/14s11p7d3f], predicts SCF values of =0.1421ea0, =3.8786ea02, =19.633ea03 and =65.89ea04 for HCP. Electron correlation reduces the dipole moment of HCN but increases the dipole moment of HCP. At the CCSD(T) level of theory the calculated values are =1.1800ea0, =1.6461ea02, =9.762ea03 and =22.45ea04 for HCN and =0.1710ea0, =3.2312ea02, =16.578ea03 and =60.87ea04 for HCP. |
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Keywords: | HCN-HCP Dipole moment quadrupole moment Octopole moment Hexadecapole moment |
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