Molecular basis of cardiotoxicity upon cobra envenomation

Dependence of the electrostatic molecula

Dependence of the electrostatic molecular potential upon the basis set and the method of calculation of the wave function. Case of the ground 3A1(π → π*) and 1A1(π → π*) states of formaldehyde

✍ R. Daudel; H. Le Rouzo; R. Cimiraglia; J. Tomasi 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 743 KB

## Abstract The dependence of the molecular electrostatic potential __V__ on the method of calculating the wave function and on the basis set has been examined for three electronic states of H~2~CO. The calculations analyzed here refer to two different basis sets: a minimal set and a split‐valence