✦ LIBER ✦

A study of the ground and low-lying states of MgCH+4

✍ Scribed by Charles W. Bauschlicher Jr.; Mariona Sodupe

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 549 KB
Volume: 214
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85671-a

No coin nor oath required. For personal study only.

✦ Synopsis

The geometries and vibrational frequencies have been computed for the groundand low-lying excited states of MgMH: While the ground state and the excited state, derived from exciting the Mg+ 3s-like electron to the 3pa orbital, have 133 geometries, the two excited states derived from occupying the Mg 3pn orbital have n2 configurations. The binding energies of these 732 states are significantly larger than that in the ground state.

📜 SIMILAR VOLUMES

The ground and low-lying excited states

The ground and low-lying excited states of MgH2+

✍ Charles W. Bauschlicher Jr. 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 343 KB

The ground state and low-lying states of MgH: are studied at the complete-active-space self-consistent-field and multireference configuration-interaction levels of theory. The binding energies of the \*I& and 2B2 states (relative to their asymptote) are significantly larger than that of the \*A, gro

A CASSCF-CI study of the ground and low-

A CASSCF-CI study of the ground and low-lying excited electronic states of C2H+2

✍ Wolfgang P. Kraemer; Wolfram Koch 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 578 KB

Complete-active-space SCF and multi-reference configuration interaction calculations employing large Gaussian basis sets of the general contraction type have been carried out to determine the equilibrium structures and relative stabilities of the ground electronic state R 'I& of the acetylene cation

Theoretical study of the low-lying state

Theoretical study of the low-lying states of MgN2+

✍ Philippe Maitre; Charles W. Bauschlicher Jr. 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 525 KB

The structure, harmonic frequencies and binding energies of the low-lying states of MgN$ have been computed at the multireference con&nation interaction level of theory. The charge-quadrupole interaction results in a linear 'Z+ ground state of MgN: , as expected. The excited states can arise from ei

A theoretical study of the low-lying exc

A theoretical study of the low-lying excited states of ozone

✍ Piotr Borowski; Markus Fülscher; Per-Åke Malmqvist; Björn O. Roos 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 689 KB

A theoretical study has been performed on the five lowest excited states of the ozone molecule using multiconfigurational second-order perturbation theory (CASPT2). The predicted order of states is: 3A 2 (T O = 1.15 eV), 3B 2 (T O = 1.33 eV), 3B 1 (T O ---1.33 eV), 1A 2 (T O = 1.44 eV) and 1B 1 (T O

Ab initio calculations on the Ground and

Ab initio calculations on the Ground and Low-Lying Excited States of InH.

✍ Wenli Zou; Meirong Lin; Xinzheng Yang; Baozheng Zhang 📂 Article 📅 2003 🏛 John Wiley and Sons ⚖ 4 KB 👁 2 views

Study of low-lying isobaric analogue sta

Study of low-lying isobaric analogue states of 89Sr

✍ E.R. Cosman; H.A. Enge; A. Sperduto 📂 Article 📅 1966 🏛 Elsevier Science ⚖ 196 KB