𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio MO study of the geometries and energetics of the C3H− anion

✍ Scribed by Kozo Aoki; Kenro Hashimoto; Shigeru Ikuta; Okio Nomura

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
530 KB
Volume
242
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The molecular structures of various conformers of the C3H-anion were studied using complete active space SCF and QCISD(T) methods. A Huzinaga-Dunning split-valence (or double-zeta) plus polarization (D95v * * or D95 * *) basis set was used. The relative stability ladder of the computed stationary points and their relative positions on the potential energy surface are discussed using single-and multi-reference SDCI with the Davidson correction and CCSD(T); the general contraction scheme of the [Ss3p2dlf/3s2pld] atomic natural orbitals and the 6-311 + + G(2d, p) basis sets were applied, respectively. The global minimum of the C3Hanion is a C2~ singlet (1A 1) with a C 3 ring, which is aromatically stabilized due to the 4n + 2 (n --0) ~r electrons in the C 3 ring. Below the theoretical electron detachment energy of the anion (2.3 eV), 1A1, several electronic states, 1A, 3£,, 1£, and 1£, with different symmetries are predicted.

📜 SIMILAR VOLUMES

Energetics of the disulfide bridge: An a
Energetics of the disulfide bridge: An ab initio study
✍ Weili Qian; Samuel Krimm 📂 Article 📅 1993 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 892 KB

The energetics of the Xyx3X; portion of the disulfide bridge have been obtained from an ab initio study of diethyl disulfide. Calculations at the 3-21G\* level were done on relaxed structures at every -30" in X: and X;, and the additional energies for small AX3 were obtained. Complete E ( x : , Xi)

An ab initio study of the geometries of
An ab initio study of the geometries of boron pseudohalides
✍ Tibor Pasinszki; Tamás Veszprémi; Miklós Fehér 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 435 KB

The equilibrium geometries of the molecules H,BNCX and HIBXCN (X =0, S, Se) have been calculated using second-order Moller-Plesset perturbation theory. All of the studied molecules are planar; HzBNCS and H,BNCSe have a linear, all others a bent frame. The potential energy curves of the BNC and BXC i

Ab-initio study of the energetics and th
Ab-initio study of the energetics and thermodynamics of the reaction CH3H + O(3P) → CF3H … O → CF3 + OH
✍ W.C. Kreye 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 497 KB

Ab-initio computations at 298.15 K were made of the activation quantities AH\*, AS\*, and AG\* and of the reaction quantities AH r and AS r for is the transition state (TS). GAUSS-IAN92 was used and energies computed at a slightly modified Gaussian-2 level. Two potential surfaces for the TS had sym

An ab initio study of the structures and
An ab initio study of the structures and energetics of CH3OCl and CH3ClO
✍ Joseph S. Francisco 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 259 KB 👁 2 views

The equilibrium structures, vibrational spectra, and heats of formation for CH OCl and CH ClO have been estimated using high levels of ab initio molecular 3 3 orbital theory. The lowest energy isomer is found to be CH OCl, and its heat of 3 formation is estimated to be y13.5 " 2 kcal mol y1 , in goo

Ab initio MO studies on the isomers of S
Ab initio MO studies on the isomers of Si2BH3
✍ G. Subramanian; Eluvathingal D. Jemmis; Bharatam V. Prasad 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 459 KB

Ab initio molecular orbital calculations at the QCISD (T) /6-3 1 G\* level on the isomers of Si2BH3 indicate the global minimum to be a hydrogen-bridged structure with 2x electron delocalization and planar tetra coordination around boron. Disilaborirene, analogous to borirene, lies slightly higher i