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An application of the CNDO/2 and INDO theories to the calculation of molecular quadrupole moments

โœ Scribed by H. Meyer; A. Schweig

Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
264 KB
Volume
9
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Values of molecular quadrupole moments are calculated using the CNDO/2 and INDO methods and compared with experiment and other calcuiations. Tbe agreement is good, except for ii systems both lineax and planar. Consideration of tbls disagreement suggests that use of RAO's which are less compressed perpendicular to the molecular plane or the internuclear axis may produce be&r results. A preliminary method of this type is adopted to obtain satisfactory theoreticaI results for ns_ystems. too.

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