ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The structure and energetics of the complexes formed between SCO/He and SCO/N2 were investigated using ab initio wave functions at both the SCF and correlated levels of theory with a medium-sized polarized basis set. The energy of the T-structure for SCO⃛He was found to be lower than the energy of the corresponding linear complexes with He bonded to the oxygen or sulfur atoms. Two linear structures for SCO⃛ He were found to be nearly isoenergetic. There is only a small difference in energy between the T-structure for SCO⃛N2 and the OCS⃛N—N colinear structure, with the T-structure being the lowest. The electron correlation contributions to the interaction energy were calculated using Möller-Plesset perturbation theory at the MP2, MP3 and SDTQ-MP4 levels. Analysis shows the importance of the triple excitations in these complexes. © 1993 John Wiley & Sons, Inc.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560460504
