Please use this identifier to cite or link to this item:
http://nopr.niscpr.res.in/handle/123456789/46020| Title: | A bond orbital approach to theoretical studies of molecular properties from a fully localised SCF method |
| Authors: | Sen, B K Majee, B |
| Issue Date: | Jan-1992 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | The charge distributions, dipole moments and J-J coupling constants of some simple σ-bonded molecules have been calculated using a newly developed method within the framework of bond-orbital SCFMO approach that includes only the theoretically justified parameters and optimised hybrid orbitals. The results agree well with ab initio and some semi-empirical results. The computing times are extremely short. |
| Page(s): | 1-5 |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Appears in Collections: | IJC-A Vol.31A(01) [January 1992] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| IJC 31A(1) 1-5.pdf | 3.84 MB | Adobe PDF | View/Open |
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