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I realise, that this question is a stretch, but I was wondering, how would a bonding orbital be called if it was formed from two $f_{x(x^2−3y^2)}$ or $f_{y(3x^2−y^2)}$ orbitals. Have there been any su …

The following comment by Wildcat made me think about whether density functional theory (DFT) can be considered an ab initio method. @Martin-マーチン, this is sort of nitpicking, but DFT (where the las …

Disclaimer This post is some kind of a legacy post. Find the notation used in the question in the other answer. I added this proof as I was not entirely certain I understood the notation correctly. As …

tl;dr The next in the series is called φ bond. There is even a tiny Wikipedia article about it. Nicolau pointed me to the Wikipedia article, that had at the time a tiny section about the φ symmetry …

Unfortunately, nothing in the bonding situation in carbon monoxide is easily explained, especially not the dipole moment. According to the electronegativities of the elements, you would expect the par …

There is a reason for everything. Does Bent's rule have any utility? YES! It wouldn't be there if there was not. But I will get back to this at the end of this post. Let me go through the point …

For a long time it was taught in school and universities that the HOMO of carbon monoxide is anti-bonding. Without more context it was also often taught that the bond order in CO is three, since there …

Preliminaries: I am using the wrong (but still common) notation of the dipole moment. Please see the question about the direction of the dipole moment. The reason why carbon monoxide is often referre …

Disclaimer: I like Tyberius' answer, but I'd like to go a little further. $% \newcommand{\ll}{\left\langle}\newcommand{\rr}{\right\rangle} \newcommand{\lb}{\left|}\newcommand{\rb}{\right|} \newcommand …

Since I had troubles with the notation the first time around, I did some real quantum chemistry (with a pencil and some paper) and finally was able to derive the whole RSPT ansatz. Since this is equiv …

It is safe to say that there will always be intermolecular forces at play. At the time where you will consider these you should already have a good idea about the molecules involved in your system. Ba …

Chemistry is governed by a wide range of interactions, from ionic and covalent bonding, or other types of strong interactions, towards weaker types of bonding, attraction, or repulsion, that typically …

The concept of linear combination of atomic orbitals (LCAO) to form molecular orbitals (MO) is probably best understood, while digging a little deeper into quantum chemistry. The method is an approxim …

No. The reason for this is not to be found in the excitations, but in the evaluation of the method, i.e. the working equations. $$%Introducing some shortcuts \require{cancel} \newcommand{\op}[1]{\math …

TL;DR The procedure to represent a Slater-type orbital (STO) as a linear combination of Gaussian-type orbitals (GTO) is outlined in W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 1969, 51 …