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Download PDF by J. A. Pople (auth.), Henry F. Schaefer III (eds.): Applications of Electronic Structure Theory

By J. A. Pople (auth.), Henry F. Schaefer III (eds.)

ISBN-10: 1468485415

ISBN-13: 9781468485417

ISBN-10: 1468485431

ISBN-13: 9781468485431

These volumes take care of the quantum concept of the digital constitution of ab initio is the thought that approximate suggestions molecules. Implicit within the time period of Schrodinger's equation are sought "from the beginning," i. e. , with no recourse to experimental facts. From a extra pragmatic standpoint, the distin­ guishing function of ab initio idea is generally the truth that no approximations are all for the evaluate of the necessary molecular integrals. in line with present job within the box, the 1st of those volumes includes chapters facing equipment in keeping with se, whereas the second one matters the applying of those how to difficulties of chemical curiosity. In a feeling, the inducement for those volumes has been the dazzling contemporary good fortune of ab initio conception in resolving very important chemical questions. despite the fact that, those functions have in simple terms develop into attainable throughout the much less obvious yet both vital efforts of these constructing new theoretical and computational equipment and types. Henry F. Schaefer vii Contents Contents of quantity three xv bankruptcy 1. A Priori Geometry Predictions 1. A. Pople 1. creation . . . . . . . . . . . . . . . . . . . 1 2. Equilibrium Geometries by way of Hartree-Fock idea 2 2. 1. constrained and Unrestricted Hartree-Fock Theories 2 2. 2. foundation units for Hartree-Fock reports . . . . . four 2. three. Hartree-Fock buildings for Small Molecules . 6 2. four. Hartree-Fock constructions for greater Molecules 12 three. Equilibrium Geometries with Correlation . . 18 four. Predictive constructions for Radicals and Cations 20 five. Conclusions 23 References 24 bankruptcy 2. boundaries to Rotation and Inversion Philip W. Payne and Leland C.

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The results show many features in common with those already noted for the neutral AHn molecules. There is normally an increase in bond angle in going from STO-3G to 4-31G, but the value becomes smaller if polarization functions are added as in 6-31 G*. There also appears to be a regular trend in which the bond angle of a cation is larger than that of the isoelectronic neutral system; this is presumably associated with extra repulsion between the less-screened hydrogen atoms in the cations. Several of the ions listed in Table 10 show notable geometrical structures.

60. L. Salmon and R. D. Poshusta, Correlated Gaussian wavefunctions for H;, 1. Chern. Phys. 59, 3497-3503 (1973). 61. H. Conroy, Molecular Schriidinger equation. X. Potential surfaces fnr ground and excited states of isosceles H;+ and H;, 1. Chern. Phys. 51, 3979-3993 (1969). 62. W. R. Harshbarger, Structure of the 2 AT state of NH;, 1. Chern. Phys. 56, 177-181 (1972). 63. H. Lew and L. Heiber, Spectrum of H 2 0+, 1. Chern. Phys. 58,1246-1247 (1973). 64. H. Lischka and V. Dyczmons, The molecular structure of H30+ by the ab initio SCF method and with inclusion of correlation energy, Chern.

Bothner-By, private communication. 45. W. A. Lathan, L. Radom, P. C. Hariharan, W. J. Hehre, and J. A. Pople, Structures and stabilities of three-membered rings from ab initio molecular orbital theory, Top. 40, 1-45 (1973). 46. J. S. Wright and L. Salem, Ring puckering and methylene rocking in cyclobutane, Chem. Commun. 1370-1371 (1969). 47. P. C. Hariharan, R. Ditchfield, and L. C. Snyder, private communication. 48. J. L. Nelson and A. A. Frost, A floating spherical Gaussian orbital model of molecular structure.

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Applications of Electronic Structure Theory by J. A. Pople (auth.), Henry F. Schaefer III (eds.)

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