Analytic UHF-CCSD(T) second derivatives: implementation and application to the calculation of the vibration-rotation interaction constants of NCO and NCS |
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| Authors: | Péter G. Szalay Jürgen Gauss John F. Stanton |
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| Affiliation: | Institut für Physikalische Chemie, Universit?t Mainz, D-55099 Mainz, Germany, DE
Institute for Theoretical Chemistry, Departments of Chemistry and Biochemistry, The University of Texas at Austin, Austin, TX 78712, USA, US
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| Abstract: | An implementation of analytic open-shell UHF-CCSD(T) second derivatives is presented. To demonstrate applicability and test the accuracy of the UHF-CCSD(T) approach for the determination of spectroscopical parameters, vibration-rotation interaction constants were calculated for the ground (12Π) and first electronically excited (12Σ) states of the NCO and NCS radicals. In addition, harmonic vibrational frequencies for both states, the Renner-Teller parameter for the ground state, as well as the 12Π→12Σ excitation energy are reported. While the computed values are in good agreement with reliable experimental information for NCO, most of the data presented for NCS are predictions of quantities not well known from experiment. Received: 4 May 1998 / Accepted: 27 July 1998 / Published online: 12 October 1998 |
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| Keywords: | : Coupled-cluster theory Analytic second derivatives High-spin open-shell systems Vibration-rotation interaction constants Renner-Teller-effect |
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