AB-INITIO COUPLED-CLUSTER STUDY OF (2)PI RADICALS IN-GROUND AND EXCITED-STATES - APPLICATION TO NCO AND NCS

Authors
Citation
Pg. Szalay, AB-INITIO COUPLED-CLUSTER STUDY OF (2)PI RADICALS IN-GROUND AND EXCITED-STATES - APPLICATION TO NCO AND NCS, Journal of molecular structure, 410, 1997, pp. 305-309
Citations number
35
Categorie Soggetti
Chemistry Physical
ISSN journal
00222860
Volume
410
Year of publication
1997
Pages
305 - 309
Database
ISI
SICI code
0022-2860(1997)410:<305:ACSO(R>2.0.ZU;2-E
Abstract
In this paper we report EOM-CC (equation-of-motion coupled-cluster) ca lculations on the <(X)over tilde (2) Pi> and <(B)over tilde (2) Pi> st ates of NCO and NCS radicals. Equilibrium bond length, rotational cons tant, harmonic vibrational frequencies, Renner-Teller parameter and sp in-orbit splitting values are presented and compared to the available experimental data. The results show clearly that the calculated molecu lar parameters are accurate enough to be used in assigning experimenta l spectra. (C) 1997 Elsevier Science B.V.