Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
93 (1990), S. 1799-1804
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
For the ground and first excited electronic states of NaOS three minima and three transition states for interconversion have been determined by means of self-consistent field (SCF) and single and double excitation configuration interation (CISD) analytic gradient methods. The relationships between these structures have been clarified by vibrational analyses of the transition states. One of the NaOS equilibrium geometries is linear and the other two are bent. The chemical bonds between the two component parts of NaOS, Na and SO, for both 2A' and 2A‘ bent structures have ionic character, although differing in degree. In all studies both double-zeta-plus polarization and triple-zeta-plus double polarization basis sets were used.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.459107
Permalink
Library |
Location |
Call Number |
Volume/Issue/Year |
Availability |