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Calculation of molecular quadrupole moments and a demonstration of the importance of overlap densities in the theory of polyatomic molecules

✍ Scribed by James R. Rabinowitz; Robert Rein

Publisher
John Wiley and Sons
Year
1972
Tongue
English
Weight
648 KB
Volume
6
Category
Article
ISSN
0020-7608

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πŸ“œ SIMILAR VOLUMES

An application of the CNDO/2 and INDO th
An application of the CNDO/2 and INDO theories to the calculation of molecular quadrupole moments
✍ H. Meyer; A. Schweig πŸ“‚ Article πŸ“… 1971 πŸ› Elsevier Science 🌐 English βš– 264 KB

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 pe

Efficiency of the algorithms for the cal
Efficiency of the algorithms for the calculation of Slater molecular integrals in polyatomic molecules
✍ J. FernΓ‘ndez Rico; R. LΓ³pez; I. Ema; G. RamΓ­rez πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 96 KB πŸ‘ 1 views

## Abstract The performances of the algorithms employed in a previously reported program for the calculation of integrals with Slater‐type orbitals are examined. The integrals are classified in types and the efficiency (in terms of the ratio accuracy/cost) of the algorithm selected for each type is