Dykstra C E 1988 Ab initio Calculation of the Structures and Properties of Molecules (Amsterdam Elsevier) [Pg.210]

Pulay P and Meyer W 1971 Ab initio calculation of the force field of ethylene J. Moi. Spectrosc. 40 59 [Pg.2357]

Wei C M, Gross A and Scheffler M 1998 Ab initio calculation of the potential energy surface for the dissociation of H2 on the sulfur-covered Pd(IOO) surface Phys. Rev. B 57 15 572 [Pg.2236]

Equation (151) can be applied to obtain/(0). Ab initio calculation for small enough q values will yield 19(0, q 0) and these, as is seen from Eq. (151), can be directly related to/(0) [Pg.691]

Fukunishi Y and Nakatsu] H 1992 Modifications for ab initio calculations of the moderately large-embedded-cluster model. Hydrogen adsorption on a lithium surface J. Chem. Phys. 97 6535-43 [Pg.2236]

That said, the remarkable advances in computer hardware have made ab initio calculations feasible for small systems, provided that various technical details are carefiilly treated. A few examples of recent computations [Pg.199]

Roth H D, Weng H and Herbertz T 1997 CIDNP study and ab initio calculations of rigid vinylcyclopropane systems evidence for delocalized ring-closed radical cations Tetrahedron 53 10 051-70 [Pg.1618]

Figure Al.5.1 Potential energy curve for NeF based on ab initio calculations of Archibong et al |

Hu C H and Thakkar A J 1996 Potential energy surface for interactions between N2 and He ab initio calculations, analytic fits, and second virial coefficients J. Chem. Phys. 104 2541 [Pg.214]

Alfe D, Gillan M J and Price G D 2000 Constraints on the composition of the Earth s core from ab initio calculations Nature 405 172-5 [Pg.2233]

Many potential energy surfaces have been proposed for the F + FI2 reaction. It is one of the first reactions for which a surface was generated by a high-level ab initio calculation including electron correlation [47]. The [Pg.877]

The adiabatic picture is the standard one in quantum chemistry for the reason that, not only is it mathematically well defined, but it is also that used in ab initio calculations, which solve the electronic Hamiltonian at a particular nuclear geometry. To see the effects of vibronic coupling on the potential energy surfaces one must move to what is called a diabatic representation [1,65,180, 181]. [Pg.279]

This method, introduced originally in an analysis of nuclear resonance reactions, has been extensively developed [H, 16 and F7] over the past 20 years as a powerful ab initio calculational tool. It partitions configuration space into two regions by a sphere of radius r = a, where r is the scattered electron coordinate. [Pg.2050]

Tarazona A, Kreisig S, Koglin E and Schwuger M J 1997 Adsorption properties of two cationic surfactant classes on silver surfaces studied by means of SERS spectroscopy and ab initio calculations Prog. Colloid Polym. Sol. 103 181-92 [Pg.2607]

A further model Hamiltonian that is tailored for the treatment of non-adiabatic systems is the vibronic coupling (VC) model of Koppel et al. [65]. This provides an analytic expression for PES coupled by non-adiabatic effects, which can be fitted to ab initio calculations using only a few data points. As a result, it is a useful tool in the description of photochemical systems. It is also very useful in the development of dynamics methods, as it provides realistic global surfaces that can be used both for exact quantum wavepacket dynamics and more approximate methods. [Pg.255]

Now, we discuss briefly the situation when one or both of the adiabatic electronic states has/have nonlinear equilibrium geometry. In Figures 6 and 7 we show two characteristic examples, the state of BH2 and NH2, respectively. The BH2 potential curves are the result of ab initio calculations of the present authors [33,34], and those for NH2 are taken from [25]. [Pg.498]

Note that the relations (23) are valid also if (22) is questionable. Brown [19] refined the approximation (23) by introducing the gn factor, describing the deviation of the mean values for Lj and fi om integers. Validity of the approximation (23) has been checked by means of explicit ab initio calculations, for example, in [20,21]. [Pg.486]

There are many large molecules whose mteractions we have little hope of detemiining in detail. In these cases we turn to models based on simple mathematical representations of the interaction potential with empirically detemiined parameters. Even for smaller molecules where a detailed interaction potential has been obtained by an ab initio calculation or by a numerical inversion of experimental data, it is usefid to fit the calculated points to a functional fomi which then serves as a computationally inexpensive interpolation and extrapolation tool for use in fiirtlier work such as molecular simulation studies or predictive scattering computations. There are a very large number of such models in use, and only a small sample is considered here. The most frequently used simple spherical models are described in section Al.5.5.1 and some of the more common elaborate models are discussed in section A 1.5.5.2. section Al.5.5.3 and section Al.5.5.4. [Pg.204]

More recently, the Duiming group has focused on developing basis sets that are optimal not for use in SCF-level calculations on atoms and molecules, but that have been optimized for use in correlated calculations. These so-called correlation-consistent bases [43] are now widely used because more and more ab initio calculations are being perfonned at a correlated level. [Pg.2171]

Figure 9. Energy difference (absolute value) between the components of the X II electronic State of HCCS as a function of coordinates p, P2, and y. Curves represent the square root of the second of functions given by Eq. (77) (with e, = —0.011, 2 = 0.013, 8,2 = 0.005325) for fixed values of coordinates p, and P2 (attached at each curve) and variable Y = 4>2 Here y = 0 corresponds to cis-planar geometry and y = 71 to trans-planar geometry. Symbols results of explicit ab initio calculations. |

See also in sourсe #XX -- [ Pg.415 ]

See also in sourсe #XX -- [ Pg.2 ]

See also in sourсe #XX -- [ Pg.31 ]

See also in sourсe #XX -- [ Pg.142 ]

See also in sourсe #XX -- [ Pg.79 , Pg.80 , Pg.81 ]

See also in sourсe #XX -- [ Pg.3 , Pg.4 , Pg.5 , Pg.6 , Pg.7 , Pg.8 , Pg.9 ]

See also in sourсe #XX -- [ Pg.391 , Pg.413 ]

See also in sourсe #XX -- [ Pg.3 ]

See also in sourсe #XX -- [ Pg.587 , Pg.589 , Pg.590 ]

See also in sourсe #XX -- [ Pg.224 , Pg.273 ]

See also in sourсe #XX -- [ Pg.119 , Pg.161 , Pg.170 , Pg.171 , Pg.172 , Pg.173 , Pg.180 ]

See also in sourсe #XX -- [ Pg.51 , Pg.126 ]

See also in sourсe #XX -- [ Pg.2 , Pg.24 ]

See also in sourсe #XX -- [ Pg.2 , Pg.31 , Pg.37 ]

See also in sourсe #XX -- [ Pg.46 ]

See also in sourсe #XX -- [ Pg.72 , Pg.329 , Pg.389 ]

See also in sourсe #XX -- [ Pg.250 , Pg.252 , Pg.255 ]

See also in sourсe #XX -- [ Pg.110 ]

See also in sourсe #XX -- [ Pg.313 ]

See also in sourсe #XX -- [ Pg.51 ]

See also in sourсe #XX -- [ Pg.131 , Pg.157 ]

See also in sourсe #XX -- [ Pg.202 , Pg.233 , Pg.241 , Pg.253 , Pg.277 , Pg.370 , Pg.402 ]

See also in sourсe #XX -- [ Pg.93 ]

See also in sourсe #XX -- [ Pg.67 , Pg.76 , Pg.83 ]

See also in sourсe #XX -- [ Pg.91 ]

See also in sourсe #XX -- [ Pg.155 ]

See also in sourсe #XX -- [ Pg.41 ]

See also in sourсe #XX -- [ Pg.300 ]

See also in sourсe #XX -- [ Pg.39 ]

See also in sourсe #XX -- [ Pg.34 ]

See also in sourсe #XX -- [ Pg.96 , Pg.97 , Pg.98 , Pg.99 , Pg.100 , Pg.101 , Pg.109 , Pg.112 , Pg.114 , Pg.117 , Pg.119 , Pg.120 , Pg.121 ]

See also in sourсe #XX -- [ Pg.82 , Pg.83 , Pg.397 , Pg.405 , Pg.423 , Pg.435 , Pg.444 , Pg.453 ]

See also in sourсe #XX -- [ Pg.232 ]

See also in sourсe #XX -- [ Pg.3 , Pg.4 , Pg.5 , Pg.6 , Pg.7 , Pg.97 , Pg.98 , Pg.99 , Pg.100 , Pg.101 , Pg.102 , Pg.103 ]

See also in sourсe #XX -- [ Pg.167 , Pg.168 , Pg.175 , Pg.178 , Pg.181 ]

See also in sourсe #XX -- [ Pg.18 , Pg.45 , Pg.97 , Pg.106 , Pg.114 , Pg.123 ]

See also in sourсe #XX -- [ Pg.11 , Pg.11 , Pg.11 , Pg.11 , Pg.11 , Pg.11 , Pg.94 , Pg.99 , Pg.101 , Pg.107 , Pg.113 , Pg.609 , Pg.909 ]

See also in sourсe #XX -- [ Pg.97 , Pg.173 , Pg.174 , Pg.193 , Pg.238 , Pg.268 ]

See also in sourсe #XX -- [ Pg.725 , Pg.747 ]

See also in sourсe #XX -- [ Pg.718 ]

See also in sourсe #XX -- [ Pg.226 ]

See also in sourсe #XX -- [ Pg.3 ]

See also in sourсe #XX -- [ Pg.2 ]

See also in sourсe #XX -- [ Pg.39 , Pg.70 , Pg.144 , Pg.241 , Pg.248 ]

See also in sourсe #XX -- [ Pg.224 , Pg.346 , Pg.348 , Pg.381 ]

See also in sourсe #XX -- [ Pg.8 ]

See also in sourсe #XX -- [ Pg.233 ]

See also in sourсe #XX -- [ Pg.125 , Pg.126 , Pg.127 , Pg.128 , Pg.129 , Pg.130 , Pg.131 , Pg.194 , Pg.226 , Pg.305 ]

See also in sourсe #XX -- [ Pg.270 , Pg.282 , Pg.292 , Pg.420 ]

See also in sourсe #XX -- [ Pg.55 , Pg.114 ]

See also in sourсe #XX -- [ Pg.13 ]

See also in sourсe #XX -- [ Pg.67 ]

See also in sourсe #XX -- [ Pg.10 , Pg.144 ]

See also in sourсe #XX -- [ Pg.201 ]

See also in sourсe #XX -- [ Pg.13 , Pg.14 , Pg.15 ]

See also in sourсe #XX -- [ Pg.7 ]

See also in sourсe #XX -- [ Pg.115 , Pg.249 ]

See also in sourсe #XX -- [ Pg.246 ]

See also in sourсe #XX -- [ Pg.79 , Pg.80 , Pg.81 ]

See also in sourсe #XX -- [ Pg.260 , Pg.262 , Pg.266 ]

See also in sourсe #XX -- [ Pg.91 ]

See also in sourсe #XX -- [ Pg.7 , Pg.102 , Pg.115 , Pg.285 ]

See also in sourсe #XX -- [ Pg.32 ]

See also in sourсe #XX -- [ Pg.62 , Pg.63 , Pg.64 ]

See also in sourсe #XX -- [ Pg.149 , Pg.151 , Pg.156 , Pg.218 ]

See also in sourсe #XX -- [ Pg.314 ]

See also in sourсe #XX -- [ Pg.297 ]

See also in sourсe #XX -- [ Pg.71 , Pg.80 , Pg.91 , Pg.100 , Pg.112 ]

See also in sourсe #XX -- [ Pg.110 ]

See also in sourсe #XX -- [ Pg.132 , Pg.138 , Pg.157 ]

See also in sourсe #XX -- [ Pg.40 ]

See also in sourсe #XX -- [ Pg.15 , Pg.96 , Pg.100 , Pg.197 , Pg.245 , Pg.247 , Pg.478 , Pg.583 , Pg.587 , Pg.592 , Pg.607 ]

See also in sourсe #XX -- [ Pg.234 , Pg.237 , Pg.401 , Pg.404 , Pg.507 , Pg.510 , Pg.513 , Pg.515 , Pg.525 , Pg.529 ]

See also in sourсe #XX -- [ Pg.2 , Pg.5 , Pg.15 ]

See also in sourсe #XX -- [ Pg.2 , Pg.273 ]

See also in sourсe #XX -- [ Pg.56 ]

See also in sourсe #XX -- [ Pg.150 , Pg.182 ]

See also in sourсe #XX -- [ Pg.142 ]

See also in sourсe #XX -- [ Pg.313 ]

See also in sourсe #XX -- [ Pg.153 , Pg.165 ]

See also in sourсe #XX -- [ Pg.83 ]

See also in sourсe #XX -- [ Pg.61 , Pg.113 ]

See also in sourсe #XX -- [ Pg.3 , Pg.71 , Pg.104 , Pg.116 , Pg.155 , Pg.181 , Pg.196 ]

See also in sourсe #XX -- [ Pg.232 , Pg.363 ]

See also in sourсe #XX -- [ Pg.148 , Pg.235 , Pg.344 ]

See also in sourсe #XX -- [ Pg.91 ]

See also in sourсe #XX -- [ Pg.480 , Pg.590 ]

See also in sourсe #XX -- [ Pg.254 , Pg.263 , Pg.316 , Pg.359 ]

See also in sourсe #XX -- [ Pg.151 ]

See also in sourсe #XX -- [ Pg.167 , Pg.277 , Pg.312 ]

See also in sourсe #XX -- [ Pg.492 , Pg.773 ]

See also in sourсe #XX -- [ Pg.702 ]

See also in sourсe #XX -- [ Pg.5 , Pg.58 , Pg.67 , Pg.98 , Pg.245 ]

See also in sourсe #XX -- [ Pg.141 , Pg.143 , Pg.162 , Pg.166 , Pg.232 ]

See also in sourсe #XX -- [ Pg.45 , Pg.70 , Pg.137 ]

See also in sourсe #XX -- [ Pg.366 ]

See also in sourсe #XX -- [ Pg.237 , Pg.243 , Pg.244 , Pg.321 ]

See also in sourсe #XX -- [ Pg.161 ]

See also in sourсe #XX -- [ Pg.174 ]

See also in sourсe #XX -- [ Pg.689 ]

See also in sourсe #XX -- [ Pg.436 , Pg.571 ]

See also in sourсe #XX -- [ Pg.20 , Pg.21 , Pg.24 , Pg.27 , Pg.28 , Pg.33 ]

See also in sourсe #XX -- [ Pg.115 , Pg.116 , Pg.117 , Pg.118 , Pg.119 , Pg.120 , Pg.121 , Pg.122 , Pg.123 , Pg.125 , Pg.126 , Pg.127 , Pg.128 , Pg.129 , Pg.130 , Pg.131 , Pg.132 , Pg.393 ]

See also in sourсe #XX -- [ Pg.47 , Pg.58 , Pg.59 , Pg.66 , Pg.87 ]

See also in sourсe #XX -- [ Pg.145 ]

See also in sourсe #XX -- [ Pg.2 , Pg.70 , Pg.185 ]

See also in sourсe #XX -- [ Pg.142 , Pg.199 ]

See also in sourсe #XX -- [ Pg.36 , Pg.42 , Pg.87 , Pg.88 , Pg.90 , Pg.98 , Pg.99 , Pg.103 , Pg.108 , Pg.119 , Pg.146 , Pg.147 , Pg.176 , Pg.179 , Pg.249 , Pg.572 ]

See also in sourсe #XX -- [ Pg.70 ]

See also in sourсe #XX -- [ Pg.69 , Pg.70 , Pg.85 , Pg.86 ]

See also in sourсe #XX -- [ Pg.43 , Pg.101 ]

See also in sourсe #XX -- [ Pg.147 ]

See also in sourсe #XX -- [ Pg.506 ]

See also in sourсe #XX -- [ Pg.326 , Pg.328 , Pg.329 ]

See also in sourсe #XX -- [ Pg.65 , Pg.73 , Pg.176 ]

See also in sourсe #XX -- [ Pg.31 ]

© 2019 chempedia.info