ISSN:
1432-2234
Schlagwort(e):
Key words: Coupled-cluster theory
;
Analytic second derivatives
;
High-spin open-shell systems
;
Vibration-rotation interaction constants
;
Renner-Teller-effect
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
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.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/s002140050360
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