### Abstract

A relationship between e_{i} the energy contribution of the ith localized molecular orbital, and 〈R_{3}〉_{i} = (〈x′^{2}〉〈y′^{2}〉〈z′^{2}〉)^{ 1 2}, the "statistical effective volume" of the ith LMO, is discussed for a series of ten-electron hydrides. The equation 1/e_{i} = m(〈R_{3}〉_{i})^{ 2 3} where m is a constant holds accurately for core, bond, and lone pair LMO densities.

Original language | English |
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Pages (from-to) | 197-203 |

Number of pages | 7 |

Journal | Chemical Physics Letters |

Volume | 44 |

Issue number | 2 |

DOIs | |

Publication status | Published - Dec 1 1976 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry
- Spectroscopy
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces

### Cite this

*Chemical Physics Letters*,

*44*(2), 197-203. https://doi.org/10.1016/0009-2614(76)80490-3

**Theory of lone pairs. A relationship between orbital energy contributions and the second moments of localized orbitals in ten-electron hydrides.** / Daudel, R.; Kapuy, E.; Kozmutza, C.; Goddard, J. D.; Csizmadia, I.

Research output: Contribution to journal › Article

*Chemical Physics Letters*, vol. 44, no. 2, pp. 197-203. https://doi.org/10.1016/0009-2614(76)80490-3

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TY - JOUR

T1 - Theory of lone pairs. A relationship between orbital energy contributions and the second moments of localized orbitals in ten-electron hydrides

AU - Daudel, R.

AU - Kapuy, E.

AU - Kozmutza, C.

AU - Goddard, J. D.

AU - Csizmadia, I.

PY - 1976/12/1

Y1 - 1976/12/1

N2 - A relationship between ei the energy contribution of the ith localized molecular orbital, and 〈R3〉i = (〈x′2〉〈y′2〉〈z′2〉) 1 2, the "statistical effective volume" of the ith LMO, is discussed for a series of ten-electron hydrides. The equation 1/ei = m(〈R3〉i) 2 3 where m is a constant holds accurately for core, bond, and lone pair LMO densities.

AB - A relationship between ei the energy contribution of the ith localized molecular orbital, and 〈R3〉i = (〈x′2〉〈y′2〉〈z′2〉) 1 2, the "statistical effective volume" of the ith LMO, is discussed for a series of ten-electron hydrides. The equation 1/ei = m(〈R3〉i) 2 3 where m is a constant holds accurately for core, bond, and lone pair LMO densities.

UR - http://www.scopus.com/inward/record.url?scp=34047247094&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34047247094&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(76)80490-3

DO - 10.1016/0009-2614(76)80490-3

M3 - Article

VL - 44

SP - 197

EP - 203

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 2

ER -