𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Proton-CO2(X1Σ) orientational anisotropy from an ab initio SCF potential energy surface

✍ Scribed by F.A. Gianturco; E. Semprini; F. Stefani

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
606 KB
Volume
126
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio calculations have been carried out, over an extended range of relative distances and geometries, to obtain the SCF potential energy surface that describes the ground-state interaction between H+ and the CO2 molecular target treated as a rigid rotor. Various aspects of the forces are discussed with special attention to their general dependence on internal angle, affecting rotational excitation of CO, during colisional encounters. The corresponding multipolar coefficients are calculated and the asymptotic behaviour of their lowest terms compared with results from perturbation theory, thus providing some qualitative indication on the expected energy-transfer probability in molecular-beam experiments or in ion diffusion processes.

📜 SIMILAR VOLUMES

Ab initio potential energy surfaces for
Ab initio potential energy surfaces for studying the quenching of CH(A 2Δ) by H2(X 1Σg+)
✍ Alice Vegiri; Stavros C. Farantos 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 633 KB

The mechanism of electronic quenching of the A 2A state of CH by ground-state H, is qualitatively investigated by calculating the appropriate potential energy surfaces. It is shown that the appearance of an early potential barrier of 0.15 eV and of a late barrier of 0.6 eV on the potential energy su

The ab initio surfaces of the potential
The ab initio surfaces of the potential energy and dipole moment of 1Σg+ CO2. Stretching vibrational states
✍ R.J. Rakauskas; J.K. Šulskus; S.M. Zavoruev; V.A. Pivovar 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 419 KB

An ab initio SCF MOLCAO calculation ofthe potential energy surface (PES) of'% COs with aHuzinaga-Dunning ( lOs6p2d) / 4s3p2d basis set is presented. A PES up to zz 10000 cm-' has been fitted by the fourth-order polynomial with analogous fitting of the components of the dipole moment by third-order p

Ab initio study of the lowest 3A′ and 3A
Ab initio study of the lowest 3A′ and 3A″ potential energy surfaces involved in the O(3P) + CS(X1Σ+) → CO(X 1Σ+) + S (3P) reaction
✍ J. Hijazo; M. González; R. Sayós; J.J. Novoa 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 873 KB

Using MCSF and CIPSI3 methods the shape of the potential energy surface (PES ) for the title reaction has been computed for the 'A' and 'A" states, locating the stationary points on each surface. The results from these two methods show that the wavefunction for all the stationary points has a strong