Bent-bond versus separated-bond models: A spin-coupled survey for a few organic and inorganic systems

F  Ogliaro; D L  Cooper; P B  Karadakov

Bent-bond versus separated-bond models: A spin-coupled survey for a few organic and inorganic systems

F Ogliaro, D L Cooper, P B Karadakov

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

Fully-variational spin-coupled calculations on various systems (ScCH2+, TiCH2+, C2H2, N-2, and C2H4) are used to illustrate factors which favor either the bent bond model or the symmetry separated (sigma + pi) model of multiple bonding. For systems that are not well described by a single mode of spin coupling, the degree of flexibility in the total spin function can be more important than the number of degrees of freedom in the orbitals. Furthermore, restricting the number of correlated electrons has a more deleterious effect on the spin flexibility of the sigma + pi model than on its bent bond alternative. (C) 1999 John Wiley & Sons, Inc.

Original language	English
Pages (from-to)	223-229
Number of pages	7
Journal	INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume	74
Issue number	2
Publication status	Published - 5 Aug 1999

Keywords

bent bonds
modem valence bond theory
CASVB
spin-coupled wave function
MULTIPLE BONDS
WAVE-FUNCTIONS
POSITIVE-IONS
PI-BONDS
1ST-ROW
BENZENE
ATOMS

Cite this

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title = "Bent-bond versus separated-bond models: A spin-coupled survey for a few organic and inorganic systems",

abstract = "Fully-variational spin-coupled calculations on various systems (ScCH2+, TiCH2+, C2H2, N-2, and C2H4) are used to illustrate factors which favor either the bent bond model or the symmetry separated (sigma + pi) model of multiple bonding. For systems that are not well described by a single mode of spin coupling, the degree of flexibility in the total spin function can be more important than the number of degrees of freedom in the orbitals. Furthermore, restricting the number of correlated electrons has a more deleterious effect on the spin flexibility of the sigma + pi model than on its bent bond alternative. (C) 1999 John Wiley & Sons, Inc.",

keywords = "bent bonds, modem valence bond theory, CASVB, spin-coupled wave function, MULTIPLE BONDS, WAVE-FUNCTIONS, POSITIVE-IONS, PI-BONDS, 1ST-ROW, BENZENE, ATOMS",

author = "F Ogliaro and Cooper, {D L} and Karadakov, {P B}",

year = "1999",

month = aug,

day = "5",

language = "English",

volume = "74",

pages = "223--229",

journal = "INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY",

issn = "0020-7608",

publisher = "Wiley-Blackwell",

number = "2",

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TY - JOUR

T1 - Bent-bond versus separated-bond models: A spin-coupled survey for a few organic and inorganic systems

AU - Ogliaro, F

AU - Cooper, D L

AU - Karadakov, P B

PY - 1999/8/5

Y1 - 1999/8/5

N2 - Fully-variational spin-coupled calculations on various systems (ScCH2+, TiCH2+, C2H2, N-2, and C2H4) are used to illustrate factors which favor either the bent bond model or the symmetry separated (sigma + pi) model of multiple bonding. For systems that are not well described by a single mode of spin coupling, the degree of flexibility in the total spin function can be more important than the number of degrees of freedom in the orbitals. Furthermore, restricting the number of correlated electrons has a more deleterious effect on the spin flexibility of the sigma + pi model than on its bent bond alternative. (C) 1999 John Wiley & Sons, Inc.

AB - Fully-variational spin-coupled calculations on various systems (ScCH2+, TiCH2+, C2H2, N-2, and C2H4) are used to illustrate factors which favor either the bent bond model or the symmetry separated (sigma + pi) model of multiple bonding. For systems that are not well described by a single mode of spin coupling, the degree of flexibility in the total spin function can be more important than the number of degrees of freedom in the orbitals. Furthermore, restricting the number of correlated electrons has a more deleterious effect on the spin flexibility of the sigma + pi model than on its bent bond alternative. (C) 1999 John Wiley & Sons, Inc.

KW - bent bonds

KW - modem valence bond theory

KW - CASVB

KW - spin-coupled wave function

KW - MULTIPLE BONDS

KW - WAVE-FUNCTIONS

KW - POSITIVE-IONS

KW - PI-BONDS

KW - 1ST-ROW

KW - BENZENE

KW - ATOMS

M3 - Article

SN - 0020-7608

VL - 74

SP - 223

EP - 229

JO - INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

JF - INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

IS - 2

ER -