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Molecular orbital theory

About: Molecular orbital theory is a(n) research topic. Over the lifetime, 4537 publication(s) have been published within this topic receiving 251469 citation(s). The topic is also known as: molecular orbital method & MO theory. more

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Journal ArticleDOI
Abstract: Two extended basis sets (termed 5–31G and 6–31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine. These basis functions are similar to the 4–31G set [J. Chem. Phys. 54, 724 (1971)] in that each valence shell is split into inner and outer parts described by three and one Gaussian function, respectively. Inner shells are represented by a single basis function taken as a sum of five (5–31G) or six (6–31G) Gaussians. Studies with a number of polyatomic molecules indicate a substantial lowering of calculated total energies over the 4–31G set. Calculated relative energies and equilibrium geometries do not appear to be altered significantly. more

11,910 citations

01 Jan 1954-
Abstract: Molecular theory of gases and liquids , Molecular theory of gases and liquids , مرکز فناوری اطلاعات و اطلاع رسانی کشاورزی more

11,787 citations

Journal ArticleDOI
Clemens C. J. Roothaan1Institutions (1)

4,544 citations

Journal ArticleDOI
Abstract: From the information contained in the (exact or approximate) first-order density matrix, we describe a method for extracting a unique set of atomic hybrids and bond orbitals for a given molecule, thereby constructing its “Lewis structure” in an a priori manner. These natural hybrids are optimal in a certain sense, are efficiently computed, and seem to agree well with chemical intuition (as summarized, for example, in Bent’s Rule) and with hybrids obtained by other procedures. Using simple INDO-SCF-MO wave functions, we give applications of the natural hybrid orbital analysis to molecules exhibiting a variety of bonding features, including lone pairs, multiple bonds, strained rings, and “bent bonds”, multiple resonance structures, hydrogen bonds, and three-center bonds. Three examples are described in greater detail: (i) “orbital following” during ammonia umbrella inversion, (ii) the dimerization of water molecules, and (iii) the hydrogen-bridged bonds of diborane. more

4,007 citations

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Topic's top 5 most impactful authors

Alfred B. Anderson

50 papers, 1.8K citations

Leo Radom

47 papers, 3.8K citations

John A. Pople

42 papers, 22.9K citations

John A. Pople

41 papers, 10.5K citations

David A. Dixon

28 papers, 1K citations