Computational Chemistry

case (which actually leads to modest overestimation of the IE) but not for EAs. Errors arise from approximate treatment of elect ...

comprehend the factors at work in a system, whether it be a galaxy, a supersonic airliner, a thunderstorm, or a novel mathematic ...

are missing something in their three-dimensional perception. The visual-tactile link is so strong, and so direct – when we handl ...

In this connection another nice example (E. Lewars, unpublished) is provided by cyclopropylamine (Fig.5.46). At the B3LYP/6–31G* ...

color-coding it onto the van der Waals surface; the three possibilities are shown for the water molecule in Fig.5.47. Color-codi ...

on a slice through the molecule reveals its internal structure, but sometimes more relevant to reactivity is the picture seen by ...

5.5.6.3 Molecular Orbitals Visualization of molecular orbitals shows the location of those regions where the highest-energy elec ...

Figure5.50shows three related molecules, the 7-methyl substituted (the visual orbital progression explained here is not quite as ...

visualization exercises are described in publications by Wavefunction, Inc., e.g. [ 328 ]. 5.6 Strengths and Weaknesses of Ab in ...

5.7 Summary................................................................ Ab initio calculations rest on solving the Schr€odin ...

(e) Foresman JB, Frisch Æ (1996) Exploring chemistry with electronic structure methods. Gaussian Inc., Pittsburgh, PA. (f) Leach ...

Dahareng D, Dive G (2000) J Comp Chem 21:483 Crawford TD, Stanton JF, Allen WD, Schaefer HF (1997) J Chem Phys 107:10626 Crawfo ...

Inagaki S, Ishitani Y, Kakefu T (1994) J Am Chem Soc 116:5954 (a) Lewars E (1998) J Mol Struct (Theochem) 423:173. (b) Lewars E ...

Hehre WJ, Radom L, Schleyer PvR, Pople JA (1986) Ab initio molecular orbital theory. Wiley, New York, p 191 Sosa C, Andzelm J, ...

Brief introductions to the MP treatment of atoms and molecules: Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Eng ...

of RI-MP2 are extolled in: Jurecˇka P, Nachtigall P, Hobza P (2001) Phys Chem Chem Phys 3:4578 (a) A superb brief introduction ...

VCH, New York, chapter 7. (f) Vinter JL, Gardner M (1994) Molecular modelling and drug design. Macmillan, London Bartlett RJ, S ...

Irikura KK, Frurip DJ (eds) (1998) Computational thermochemistry. American Chemical Society, Washington, D.C Cramer CJ (2004) E ...

Baeyer A (1885) Ber Dtsch Chem Ges 18:2269 Smith MB, March J (2001) March’s advanced organic chemistry. Wiley, New York, pp 180 ...

For this and other caveats regarding the multistep methods see Cramer CJ (2004) Essentials of computational chemistry, 2nd edn. ...