𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical calculation about the valence and rydberg excited states of hydrogen cyanide

✍ Scribed by Bu-Tong Li; Lu-Lin Li; Hai-Shun Wu

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
125 KB
Volume
33
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The singlet and triplet excited states of hydrogen cyanide have been computed by using the complete active space self‐consistent field and completed active space second order perturbation methods with the atomic natural orbital (ANO‐L) basis set. Through calculations of vertical excitation energies, we have probed the transitions from ground state to valence excited states, and further extensions to the Rydberg states are achieved by adding 1s1p1d Rydberg orbitals into the ANO‐L basis set. Four singlet and nine triplet excited states have been optimized. The computed adiabatic energies and the vertical transition energies agree well with the available experimental data and the inconsistencies with the available theoretical reports are discussed in detail. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011

📜 SIMILAR VOLUMES

Full configuration interaction calculati
Full configuration interaction calculation of the low lying valence and Rydberg states of BeH
✍ J. Pitarch-Ruiz; J. Sánchez-Marín; A. M. Velasco 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 147 KB

## Abstract The all‐electron full configuration interaction (FCI) vertical excitation energies for some low lying valence and Rydberg excited states of BeH are presented in this article. A basis set of valence atomic natural orbitals has been augmented with a series of Rydberg orbitals that have be

Half-projected Hartree–Fock calculations
Half-projected Hartree–Fock calculations for the spectroscopic parameters, frequencies, and intensities of the torsional mode of the lowest lying singlet excited states of hydrogen peroxide
✍ Prasanta K. Mukherjee; M. Luisa Senent; Yves G. Smeyers 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 158 KB 👁 1 views

Quantum chemical calculations have been performed in half-projected Ž . Hartree᎐Fock HPHF and CIS approaches for estimating the energy levels of the lowest two excited states of hydrogen peroxide. Geometry optimization was performed for the respective states at the equilibrium configuration with an