Ground states of molecules. XXVI. MINDO/3 calculations for hydrocarbons

Bingham, Richard C.; Dewar, Michael J. S.; Lo, Donald H.

doi:10.1021/ja00839a002

Cited by 466 publications

(114 citation statements)

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“…The accurate and fast calculation of forces is important in the description of reactions of energetic materials. This implementation described in this report uses MINDO3, a semi-empirical quantum mechanical method chosen here for its simplicity and speed [27,28,29]. More accurate density functional methods can be used instead, but this is not available in the current implementation.…”

Section: Chapter 2 Methodsmentioning

confidence: 99%

The potential, limitations, and challenges of divide and conquer quantum electronic structure calculations on energetic materials.

Tucker¹,

Magyar²

2012

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High explosives are an important class of energetic materials used in many weapons applications. Even with modern computers, the simulation of the dynamic chemical reactions and energy release is exceedingly challenging. While the scale of the detonation process may be macroscopic, the dynamic bond breaking responsible for the explosive release of energy is fundamentally quantum mechanical. Thus, any method that does not adequately describe bonding is destined to lack predictive capability on some level. Performing quantum mechanics calculations on systems with more than dozens of atoms is a gargantuan task, and severe approximation schemes must be employed in practical calculations. We have developed and tested a divide and conquer (DnC) scheme to obtain total energies, forces, and harmonic frequencies within semi-empirical quantum mechanics. The method is intended as an approximate but faster solution to the full problem and is possible due to the sparsity of the density matrix in many applications. The resulting total energy calculation scales linearly as the number of subsystems, and the method provides a path-forward to quantum mechanical simulations of millions of atoms. 3This page intentionally left blank.4

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Section: Chapter 2 Methodsmentioning

confidence: 99%

The potential, limitations, and challenges of divide and conquer quantum electronic structure calculations on energetic materials.

Tucker¹,

Magyar²

2012

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“…TB theory bears a superficial resemblance to semiempirical quantum chemistry schemes, [4][5][6][7][8][9][10][11][12][13][14] but whereas the latter are approximations to Hartree-Fock theory, tight binding is predicated upon the density functional theory (DFT). 15,16 Among other benefits this allows a more ready extension to highly correlated electron systems.…”

Section: Self Consistent Polarizable Ion Tight Binding (Pitb)mentioning

confidence: 99%

Universal tight binding model for chemical reactions in solution and at surfaces. I. Organic molecules

Sheppard

Lozovoi

Pashov

et al. 2014

The Journal of Chemical Physics

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Articles you may be interested inAs is now well established, a first order expansion of the Hohenberg-Kohn total energy density functional about a trial input density, namely, the Harris-Foulkes functional, can be used to rationalize a non self consistent tight binding model. If the expansion is taken to second order then the energy and electron density matrix need to be calculated self consistently and from this functional one can derive a charge self consistent tight binding theory. In this paper we have used this to describe a polarizable ion tight binding model which has the benefit of treating charge transfer in point multipoles. This admits a ready description of ionic polarizability and crystal field splitting. It is necessary in constructing such a model to find a number of parameters that mimic their more exact counterparts in the density functional theory. We describe in detail how this is done using a combination of intuition, exact analytical fitting, and a genetic optimization algorithm. Having obtained model parameters we show that this constitutes a transferable scheme that can be applied rather universally to small and medium sized organic molecules. We have shown that the model gives a good account of static structural and dynamic vibrational properties of a library of molecules, and finally we demonstrate the model's capability by showing a real time simulation of an enolization reaction in aqueous solution.In two subsequent papers, we show that the model is a great deal more general in that it will describe solvents and solid substrates and that therefore we have created a self consistent quantum mechanical scheme that may be applied to simulations in heterogeneous catalysis. © 2014 AIP Publishing LLC.

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“…The two isomers of 1,2-and 1,3-dimethylene cyclobutane (1,2-DMCB and 1,3-DMCB) were synthesized and characterized by other authors too [4,5]. Applying the MINDO/3 method, Bingham et al [6] studied the equilibrium geometries and heats of formation of the two isomers. X-ray diffraction of 1,2-dimethylene cyclobutane shows that both molecules are planar with C 2v symmetry [7].…”

Section: Introductionmentioning

confidence: 99%

Vibration Frequencies, Normal Coordinates and IR Absorption Intensities of 1-; 1,2-Di-; 1,3-Di- And 1,2,3-Trimethylene Cyclobutane

Kubba

Rida

Hanoon

2005

Zeitschrift Für Naturforschung A

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SCF-MO calculations of the vibration frequencies and IR absorption intensities, applying the MINDO/3-FORCES method, are reported for the four molecules, mono-, di-(1,2-and 1,3-), and 1,2,3-trimethylene cyclobutane. Normal coordinate analysis of all vibration modes is described for each molecule. The obtained results allow interesting correlations between the frequencies of similar modes as calculated for the different methylene cyclobutanes.

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Ground states of molecules. XXVI. MINDO/3 calculations for hydrocarbons

Cited by 466 publications

References 1 publication

The potential, limitations, and challenges of divide and conquer quantum electronic structure calculations on energetic materials.

The potential, limitations, and challenges of divide and conquer quantum electronic structure calculations on energetic materials.

Universal tight binding model for chemical reactions in solution and at surfaces. I. Organic molecules

Vibration Frequencies, Normal Coordinates and IR Absorption Intensities of 1-; 1,2-Di-; 1,3-Di- And 1,2,3-Trimethylene Cyclobutane

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