Locally projected molecular orbital theory for molecular interaction with a high-spin open shell molecule
Journal of Theoretical and Computational Chemistry Volume 5 Issue 4
Page 819-833
published_at 2006-12
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| File | |
| Title ( eng ) |
Locally projected molecular orbital theory for molecular interaction with a high-spin open shell molecule
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| Creator | |
| Source Title |
Journal of Theoretical and Computational Chemistry
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| Volume | 5 |
| Issue | 4 |
| Start Page | 819 |
| End Page | 833 |
| Abstract |
Locally projected molecular orbital method for molecular interaction is extended to a cluster consisting of a high-spin open shell molecule and many closed shell molecules. While deriving the equations, Hartee-Fock-Roothaan equation without the orthonormal condition is obtained. The stationary conditions for molecular orbitals are expressed in a form of a generalized Brillouin condition. To obtain the molecular orbital coe￠ cient matrix, which satis.es the stationary condition, a single Fock operator form is presented. For the locally projected molecular orbitals for the open shell cluster, the working matrix representaion is given.
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| NDC |
Chemistry [ 430 ]
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| Language |
eng
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| Resource Type | journal article |
| Publisher |
World Scientific Publishing Co
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| Date of Issued | 2006-12 |
| Rights |
Copyright (c) 2006 World Scientific Publishing Company.
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| Publish Type | Author’s Original |
| Access Rights | open access |
| Source Identifier |
[ISSN] 0219-6336
[DOI] 10.1142/S0219633606002696
[DOI] http://dx.doi.org/10.1142/S0219633606002696
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