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Polarized Molecular Orbital Model Chemistry. I. Ab Initio Foundations
The objective of this paper is to examine the minimal requirements for obtaining semiquantitative polarizabilities of molecules, in order to provide a well-founded starting point for a new semiempirical molecular orbital formulation that is more suitable than presently available methods for simulati...
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| Main Authors: | , , |
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| Format: | Artigo |
| Language: | Inglês |
| Published: |
2011
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3518311/ https://ncbi.nlm.nih.gov/pubmed/23236264 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct1006373 |
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