### Errors in the book

I am particular grateful to Simon Shannon for catching many of these errors

Eq 2.22: $\left(-\frac{1}{2}\nabla^2_{\mathbf{r}}-\frac{1}{R_{A1}}-\frac{1}{R_{B1}}+\frac{1}{R}\right)\Psi(\mathbf{r};R)=E\Psi(\mathbf{r};R)$

Eq 2.23: $\left(-\frac{1}{2}\nabla^2_{\mathbf{r}_1}-\frac{1}{2}\nabla^2_{\mathbf{r}_2}-\frac{2}{R_{A1}}-\frac{2}{R_{A2}}+\frac{1}{r_{12}}\right)\Psi(\mathbf{r}_1,\mathbf{r}_2)=E\Psi(\mathbf{r}_1,\mathbf{r}_2)$

Figure 2.7: The electron appear to be spinning the same way.

Eq 2.44:
\begin{align*} \langle \Psi|\hat{H}|\Psi \rangle & = \langle \phi_1(1)|h(1)|\phi_1(1) \rangle \langle \phi_1(2)|\phi_1(2)\rangle \\ & + \langle \phi_1(2)|h(2)|\phi_1(2) \rangle \langle \phi_1(1)|\phi_1(1)\rangle\\ & + \langle \phi_1(1)\phi_1(2)|\frac{1}{r_{12}}|\phi_1(1)\phi_1(2) \rangle\\ & = h_{11}+h_{11}+J_{11}\\ & = \left( \frac{1}{2}\alpha^2-2\alpha \right)+ \left( \frac{1}{2}\alpha^2-2\alpha \right)+\frac{5}{8}\alpha\\ \end{align*}

Eq 2.45:
\begin{align*} \Psi(\mathbf{r}_1\alpha,\mathbf{r}_2\alpha) & = \frac{1}{\sqrt{2}}[\phi_1(1)\alpha(1)\phi_2(2)\alpha(2)-\phi_1(2)\alpha(2)\phi_2(1)\alpha(1)] \\ & = -\Psi(\mathbf{r}_2\alpha,\mathbf{r}_1\alpha) \\ & = \frac{1}{\sqrt{2}}[\phi_1(1)\phi_2(2)-\phi_1(2)\phi_2(1)]\alpha(1)\alpha(2) \\ & = | \phi_1\phi_2\rangle \end{align*}

Page 42: Figure 2.8, $J_{12}$ should be $J_{23}$

Page 52: "Check whether $\phi_i^{new}=\phi_i$."

Page 60: "increase L in Equation (2.87)"

Eq 2.102: $\rho(\mathbf{r})=\sum_{i=1}^N \phi_i(\mathbf{r})\phi_i(\mathbf{r})$

Page 70: "In scenario 1 the energy spacing is four and three times ..."

Page 85: 4 kcal/mol should be 0.4 kcal/mol

Page 107: "though it's tough to see in Figure 4.4b"

Figure 4.6 figure caption: "6-31G(d)" instead of "STO-3G"

Page 112: H$_2$=CH$_2$ should be H$_2$C=CH$_2$

Figure 4.12: Figure caption: "ethane" should be "ethene"

Figure 4.13: needs to be re-labelled.  The top two plots are top and side view of the localized pi MO, while the two bottom plots are two localized sigma orbitals.

Page 131: Figure 4.29: N atom missing in compounds 4 and 5

Figure 5.4: There are 21 points, not 20

Figure 5.29: Figure caption: "ethane" should be "water dimer" Anonymous said...

In page 33 starts talking about the rotational Schrödinger equation and the equation 2.18 is labeled as vibrational.

abnnor said...

p.4 in E. (1.4) the power should be inside the first ()

p.10 in line 7 it is reactant not reaction.

p.19 line 3 thus we would NAIVELY

p.23 in note (1) it should be Eq 1.29 not 1.22

p.31 you never mentioned the box is cubic and the length is L and switched to L notation instead of V

p.32 at the ending paragraph it is Eq 2.14 not 2.16

p34. in equation 2.23 second term should be r2 not r1

p.38 in figure 2.7 the spin of both scheme is same! (clockwise)

p.20 line 16 eq 1.24 not 1.19

p.26 line 5 at the end "the term" should be "term"

p.28 in ABCDE example the pair A-E has been missed.

p.56 in note 4 line 6 "some" should be "come"

p.66 second paragraph first line it should be "it is" not "is it"

p.86 line 5 at the end it should be "it" not "is"

p.100 line 5 it should be "impossible" not "possible"

Regards
Noorjaha@ualberta.ca

Jan Jensen said...