Computational Chemistry

constraints, true transition states were not obtained); solution reactions of these kinds are known to be up to 10^20 times slow ...

calculations are, by and large, the easiest and most popular way of treating solvent effects. The key steps in current continuum ...

clearly depends on the solute size; (2) the energy of weak solute-solvent “disper- sion” forces; (3) solvent “reorganization ene ...

terms of electron kinetic energy, electron-nucleus attraction, and electron-electron repulsion. With a basis set {f 1 ,f 2 ,...} ...

Cl– C Cl H H H Cl– r = rC – Cl – rT = 0 TS C H H H rT Cl Cl 0 100 50 r = rC–Cl – rT –5 –4 –3 –2 –1 0 12345 Cl C H H H rC–Cl TS r ...

bond lengthr¼rC–Cl"2.426) makes the graph symmetrical about the energy axis, as it should be presented for this identity reactio ...

below zero in one case and a little above in the other is of no particular significance; see Bachrach’s discussion of the gas an ...

the gas phase but not in solution reflects the fact that in the absence of solvent the attacking anion solvates the carbon of it ...

was"7.72 kcal mol"^1 or"32.3 kJ mol"^1. Note that the calculated solvation free energies, terms (1) and (3), are free energydiff ...

mol"^1 being a current standard of “chemical accuracy” [ 50 ]. High-accuracy multi- step methods (Section 5.5.2.2b) other than t ...

Term (2) is the gas-phase isodesmic free energy for proton transfer from RCOOH to the conjugate base CH 3 COO"of our reference a ...

8.2 Singlet Diradicals........................................................ For “Is” and “Is-not” though with Rule and Line, ...

1,3-Propanediyl, trimethylene.Four different starting geometries were used (Fig.8.7), with symmetry C 1 ,C 2 ,Cs, and C2v, and e ...

seeking to migrate to an end carbon. To summarize: the HF calculations led to a hilltop and a transition state, the MP2 calculat ...

1,3-Propanediyl, trimethylene.Using general valence bond (GVB) calculations, Getty and coworkers found eight stationary points w ...

8.2.3.2 (2) Complete Active Space Calculations (CAS) The plethora of stationary points found by the GVB (for 1,3-propanediyl) an ...

MO that resembles an antibonding linear combination of these atomic orbitals. We want these to be our HOMO and LUMO. The CAS wav ...

properties, like geometry, spectra, and dipole moment. There are various require- ments that can be enforced to produce differen ...

appearance on visualization) is not, it can be switched by an appropriate command with one initially in the active space but irr ...

outside the active space, are not subjected to the CI calculation, but instead are treated at the Hartree–Fock level. The CASSCF ...