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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 53, 1984 - Issue 3
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Original Articles

Improved bond-orbital calculations of rotation barriers and geometrical isomerism

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Pages 615-630 | Received 09 Apr 1984, Accepted 18 May 1984, Published online: 22 Aug 2006

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MaartenC. Krol & Cornelis Altona. (1991) Theoretical investigations of the nature of intramolecular interactions. Molecular Physics 72:2, pages 375-393.
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Valerio Magnasco & Giuseppe Figari. (1986) Epstein-Nesbet calculation of interatomic interactions in the van der Waals region. Molecular Physics 59:4, pages 689-705.
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Valerio Magnasco, Gian Franco Musso, Camilla Costa & Giuseppe Figari. (1985) A minimal basis bond-orbital investigation of the linear water dimer. Molecular Physics 56:6, pages 1249-1269.
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. 2007. Elementary Methods of Molecular Quantum Mechanics. Elementary Methods of Molecular Quantum Mechanics 709 716 .
Arianna Fornili, Yohann Moreau, Maurizio Sironi & Xavier Assfeld. (2006) On the suitability of strictly localized orbitals for hybrid QM/MM calculations. Journal of Computational Chemistry 27:4, pages 515-523.
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Tomasz Ratajczyk, Magdalena Pecul & Joanna Sadlej. (2004) The nature of the rotational barriers in simple carbonyl compounds. Tetrahedron 60:1, pages 179-185.
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Nina Sadlej-Sosnowska. (2003) Energy Barriers to Internal Rotation:  Hyperconjugation and Electrostatic Description. The Journal of Physical Chemistry A 107:41, pages 8671-8676.
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Anna Jagielska, Robert Moszyński & Lucjan Piela. (1999) Ab initio theoretical study of interactions in borazane molecule . The Journal of Chemical Physics 110:2, pages 947-954.
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J. K. Badenhoop & F. Weinhold. (1999) Natural steric analysis of internal rotation barriers. International Journal of Quantum Chemistry 72:4, pages 269-280.
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Akio Furusaki. (1996) Direct assessment of σ-aromaticity in three-membered rings by perturbation theory. Journal of Molecular Structure: THEOCHEM 362:3, pages 365-377.
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Thomas A. Holme & Thanh N. Truong. (1993) A test of density functional theory for dative bonding systems. Chemical Physics Letters 215:1-3, pages 53-57.
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Osamu Matsuoka. (1991) Configuration-interaction method using bond localized orbitals as building blocks for macromolecules. Journal of Molecular Structure: THEOCHEM 230, pages 67-71.
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J. Tomasi, G. Alagona, R. Bonaccorsi, C. Ghio & R. Cammi. 1991. Theoretical Models of Chemical Bonding. Theoretical Models of Chemical Bonding 545 614 .
Alan E. Reed & Frank Weinhold. (1991) Natural Bond Orbital Analysis of Internal Rotation Barriers and Related Phenomena. Israel Journal of Chemistry 31:4, pages 277-285.
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Augusto Rastelli, Marina Cocchi & Elsa Schiatti. (1990) Model calculations of chemical interactions. Part 1.—Intramolecular interactions and rotational barriers. J. Chem. Soc., Faraday Trans. 86:5, pages 777-781.
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P. R. Surján. 1990. The Concept of the Chemical Bond. The Concept of the Chemical Bond 205 256 .
Richard D. Harcourt. (1988) Qualitative valence bond theory: Speculations concerning the origin of some bond-length variations. Journal of Molecular Structure: THEOCHEM 169, pages 193-209.
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Péter R. Surján. (1988) The role of hybridization in perturbative bond theories: The existence of exact strictly localized orbitals in small molecules. Journal of Molecular Structure: THEOCHEM 169, pages 95-104.
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Valerio Magnasco & Gian Franco Musso. (1988) Comment on the paper: “Some remarks on nonorthogonal orbitals in quantum chemistry” by F. Weinhold and J.E. Carpenter [1]. Journal of Molecular Structure: THEOCHEM 165:3-4, pages 203-204.
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Gian Franco Musso & Valerio Magnasco. (1987) Split-valence bond-orbital calculations of intermolecular and intramolecular interactions. Journal of Molecular Structure: THEOCHEM 152:3-4, pages 305-313.
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Gian Franco Musso & Valerio Magnasco. (1987) The split-valence bond-orbital method and an application to the ground states of the first-row hydrides. Journal of Molecular Structure: THEOCHEM 152:1-2, pages 161-168.
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K. Kovačević, Z.B. Maksić, D.L.J. Vučković & L.J. Vujisić. (1987) Geometry of molecules. Journal of Molecular Structure: THEOCHEM 151, pages 233-243.
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Valerio Magnasco, Marina Rui & Gian Franco Musso. (1987) Bond-orbital study of the angular geometry of small polyatomic molecules. Chemical Physics Letters 136:3-4, pages 303-308.
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D. L. Cooper, J. Gerratt & M. Raimondi. 1987. Advances in Chemical Physics. Advances in Chemical Physics 319 397 .
Gian Franco Musso, Marina Rui & Valerio Magnasco. (1986) On the feasibility of bond pair calculations of rotational barriers: a preliminary investigation. Chemical Physics Letters 126:3-4, pages 335-341.
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Gian Franco Musso, Camilla Costa & Valerio Magnasco. (1986) The introduction of polarization functions in the single-zeta bond-orbital method and an application to the ground state of the water molecule. Journal of Molecular Structure: THEOCHEM 135, pages 267-278.
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Péter R. Surján. (1985) The use of the mulliken approximation in bond-bond pair potentials describing rotational barriers. Chemical Physics Letters 117:4, pages 386-388.
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Valerio Magnasco, Marina Rui, Gian Franco Musso & Giuseppe Figari. (1985) Bond-bond pair calculations of rotational barriers. Chemical Physics Letters 115:4-5, pages 395-400.
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