AB-INITIO STUDY ON STRUCTURES AND ENERGETICS OF C3N+ ISOMERS

Authors
DING YH HUANG XR LI ZS LIU JY
Citation
Yh. Ding et al., AB-INITIO STUDY ON STRUCTURES AND ENERGETICS OF C3N+ ISOMERS, Journal of molecular structure. Theochem, 454(1), 1998, pp. 61-67
Citations number
11
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
454
Issue
1
Year of publication
1998
Pages
61 - 67
Database
ISI
SICI code
0166-1280(1998)454:1<61:ASOSAE>2.0.ZU;2-9
Abstract
HF, MP2 and MP4SDTQ (single-point) calculations are performed on struc tures and energetics of C3N+ isomers. It is shown that electron correl ation is very prominent in determining structures, frequencies and ene rgetics of C3N+ isomers, and Schlegel's projected technique has a prof ound effect on the energetics of C3N+ isomers due to spin contaminatio n for triplet states. (C) 1998 Elsevier Science B.V. All rights reserv ed.