Computational Chemistry

pervades chemistry so thoroughly, and is so useful, that this stark view of a molecule is unlikely to find many adherents. Refer ...

Chapter 5, Harder Questions, Answers Q5 In an ab initio calculation on H 2 or HHeþ, one kind of interelectronic interaction does ...

from our computations, by “experiment” (checking calculations against reality), good results. Basis functions are mathematical f ...

does not necessarily give better geometries and better relative (i.e. activation and reaction) energies. Why is this so? The cal ...

The Slater determinant for a two-electron closed-shell molecule is C¼ 1 ffiffiffiffi 2! p c 1 ð 1 Það 1 Þ c 1 ð 1 Þbð 1 Þ c 1 ð ...

Chapter 6, Harder Questions, Answers Q1 Why are even very carefully-parameterized SE methods like AM1 and PM3 not as accurate an ...

adjust the values of force constants, reference bond lengths, etc. in simple non- quantum-mechanical equations. SE methods like ...

afterwardswe will likely check the method against some experimental facts). So it would appear that literally the SE method, par ...

much if any improvement over the results now being obtained with a minimal valence basis, since once the basic MNDO-type method ...

Chapter 6, Harder Questions, Answers Q7 Read the exchange between Dewar on the one hand and Halgren, Kleier and Lipscomb on the ...

Chapter 6, Harder Questions, Answers Q8 It has been said of SE methods: “They will never outlive their usefulness for correlatin ...

Example: CH 2 ¼CHOH/CH 3 CHO,DE(MP2 opt, including ZPE)¼71.6 kJ mol#^1 , total time 1,064 s;DE(MP2 single point on MMFF geometri ...

References (a) Minkin VI, Minyaev RM, Zakharov II, Avdeev VI (1978) Zh Org Khim 14:3. (b) Minkin VI, Minyaev RM (1979) Zh Org K ...

Bader leapt into the fray with a polemic against Frenking’s review that even aficionados of the wavefunction must concede is amu ...

in detail the relative merits of a wavefunction and an electron density approach to chemical structure and bonding requires a pr ...

Frenking G, Esterhuysen C, Kovacs A (2005) Chem Eur J 11:1813 Bader RFW (2006) Chem Eur J 12:7569 Frenking G, Esterhuysen C, Ko ...

From the above we see that we supply a number to a function to get a number, and we supply a function to a functional to get a n ...

Eq. 7.21 is E 0 ¼ X nuclei A ZA ð r 0 ðr 1 Þ r 1 A dr 1 # 1 2 X^2 n i¼ 1 cKS 1 ð 1 Þjr^21 jcKS 1 ð 1 Þ þ 1 2 ðð r 0 ðr 1 Þr 0 ðr ...

Chapter 7, Harder Questions, Answers Q6 Electronegativity is the ability of an atom or molecule to attract electrons. Why is it ...

IandAwere calculated as the energy difference between the neutral and the cation and anion, respectively. Li Ca Cb F I 5.33 12.3 ...