Angles between orthogonal spd bond orbitals with maximum strength

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Angles between orthogonal spd bond orbitals with maximum strength.

An equation is derived for values of bond angles for two equivalent best spd hybrid bond orbitals with given amounts of s, p, and d character, and is applied in the discussion of structures of transargononic compounds, including the xenon and halogen fluorides. Bond orbitals with a rather small amount of d character tend to lie at angles 90 degrees and 180 degrees , and those with a larger amou...

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An equation relating the strength (bondforming power) of an spd hybrid bond orbital to the angles it makes with other bond orbitals is formulated and applied in the discussion of the structures of transition-metal carbonyls and other substances by the valence-bond method. The rather simple theory gives results that agree well with those obtained by the complicated and laborious calculation of s...

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Reliability of the pair-defect-sum approximation for the strength of valence-bond orbitals.

The pair-defect-sum approximation to the bond strength of a hybrid orbital (angular wave functions only) is compared to the rigorous value as a function of bond angle for seven types of bonding situations, with between three and eight bond directions equivalent by geometrical symmetry operations and with only one independent bond angle. The approximation is seen to be an excellent one in all ca...

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Localized correlation treatment using natural bond orbitals

We present studies using natural bond orbitals (NBOs) as a starting point for a localized electron correlation treatment, as these kind of localized orbitals lead to CCSD results which show significant transferability and exponential decay patterns in the T̂2 amplitudes. The NBO CCSD approach combines the advantages of both the HF CCSD formulation (less amplitudes, orthogonal orbitals) and the A...

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ژورنال

عنوان ژورنال: Proceedings of the National Academy of Sciences

سال: 1976

ISSN: 0027-8424,1091-6490

DOI: 10.1073/pnas.73.5.1403