Recently, quantum chemical computational techniques, such as density functional theory (DFT), have been used to study the electrode interface. Other methods ab initio methods based on Hartree-Fock (HF) theory,65 such as Mollcr-PIcsset perturbation theory,66,67 have also been used. However, DFT is much more computationally efficient than HF methods and sufficiently accurate for many applications. Use of highly accurate configuration interaction (Cl) and coupled cluster (CC) methods is prohibited by their immense computational requirements.68 Advances in computing capabilities and the availability of commercial software packages have resulted in widespread application of DFT to catalysis. [Pg.322]

Concerning quantum chemical computations, we have used the MOLE-COLE program [18a], for HF and MP2 type computations. The Molecular Dynamics simulations with analytical force fields have been performed with the DINAMICA program [18b], The MOLECOLE-DFT program [18c] has been used for both the DFT energy minimization and for the DFT-Molecular Dynamics. [Pg.183]

Contact information Chemical Computing Group Inc. 1010 Sherbrooke Street, Suite 910 Montreal, Quebec, Canada H3A 2R7 (514) 393-1055 http //www.chemcomp.com/ info chemcomp.com [Pg.347]

Later, Newton made a quantum chemical computation of transmission coefficient and reported a value of 1.1 x 10 for an ET reaction between Fe(H20)f redox couple in a homogeneous solution using the [Pg.103]

H. Bennett, in Algorithms for Chemical Computations, Ed. by R. E. Christofferson, ACS Symposium Series 46, American Chemical Society, Washington, DC, 1977. [Pg.177]

Using the more advanced quantum chemical computational methods it is now possible to determine the fundamental electronic properties of zeolite structural units. The quantum chemical basis of Loewenstein s "aluminum avoidance" rule is explored, and the topological features of energy expectation value functionals within an abstract "nuclear charge space" model yield quick estimates for energy relations for zeolite structural units. [Pg.145]

Another major, future advance in the quantum chemical computation of potential energy surfaces for reaction dynamics will be the ability to routinely compute the energies of molecular systems on the fly . The tedious and time-consuming process of fitting computed quantum chemical values to functional forms could be avoided if it were possible to compute the PES as needed during a classical trajectory or quantum dynamics calculation. For many chemical reactions, it should be practical in the near future to prudently select a sufficiently rapid and accurate electronic structure method to facilitate dynamics computations on the fly. [Pg.241]

On the basis of photoelectron spectra and quantum-chemical computations, the effect of variation of substituents at N — 1 atoms in derivatives of 1 -A -3-imida-zoline-3-oxide has been studied. It has been found that the increase in ionization energy n—C=NO-MO occurs in the series CH3

Bennett C H 1977 Molecular dynamics and transition state theory the simulation of infrequent events Algorithms for Chemical Computation (ACS Symposium Series No 46) ed R E Christofferson (Washington, DC American Chemical Society) [Pg.896]

Heisenberg uncertainly principle, as an expectation value. Streitwieser has eloquentiy summarized the importance of such concepts in chemical computations (42) [Pg.161]

If the functional form of a molecular electron density is known, then various molecular properties affecting reactivity can be determined by quantum chemical computational techniques or alternative approximate methods. [Pg.10]

In summary, the rule-based, declarative approach to solving sets of algebraic equations presented by TKISolver has proved to be a fruitful medium for chemical computations. [Pg.118]

Statistical methods can also be utilized to form probability models or to estimate the likelihood of particular descriptors forming the known classes. Chemical Computing Group Inc. has recently developed a new technology. [Pg.364]

Dugundji, J., and Ugi, I. An Algebraic Model of Constitutional Chemistry as a Basis for Chemical Computer Programs. 39, 19-64 (1973). [Pg.238]

Procedural languages for scientific computation are briefly reviewed and contrasted wiA declarative languages. The capabilities of TKISolver are explained, and two examples of its use in chemical computations are given. [Pg.111]

The exceptional catalytic properties and structural features of zeolites are a powerful stimulus for both experimental and theoretical research. With the advent of the computer age and with the spectacular development of advanced quantum chemical computational methods in the last decade, one may expect that molecular quantum theory will find more and more practical and even industrial applications. The most rapid progress is expected to occur along the borderline of traditional experimental and theoretical chemistry, where experimental and computational (theoretical) methods can be combined in an efficient manner to solve a variety [Pg.145]

The system of atomic units was developed to simplify mathematical equations by setting many fundamental constants equal to 1. This is a means for theorists to save on pencil lead and thus possible errors. It also reduces the amount of computer time necessary to perform chemical computations, which can be considerable. The third advantage is that any changes in the measured values of physical constants do not affect the theoretical results. Some theorists work entirely in atomic units, but many researchers convert the theoretical results into more familiar unit systems. Table 2.1 gives some conversion factors for atomic units. [Pg.9]

The reaction of ammonia and hydrogen chloride in the gas phase has been the subject of several studies in the last 30 years [56-65], The interest in this system is mainly that it represents a simple model for proton transfer reactions, which are important for many chemical and biological processes. Moreover, in the field of atmospheric sciences, this reaction has been considered as a prototype system for investigation of particle formation from volatile species [66,67], Finally, it is the reaction chosen as a benchmark on the ability, of quantum chemical computer simulations, to realistically simulate a chemical process, its reaction path and, eventually, its kinetics. [Pg.192]

See also in sourсe #XX -- [ Pg.65 , Pg.66 , Pg.67 , Pg.68 , Pg.69 , Pg.70 , Pg.71 , Pg.72 , Pg.73 , Pg.74 , Pg.75 , Pg.76 ]

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