✦ LIBER ✦

Variational calculations of the rovibrational energy levels of K2Na+

✍ Scribed by Bruce Smart; Colin Marsden; Jason M. Hughes; Feng Wang; Ellak I. von Nagy-Felsobuki

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 409 KB
Volume: 261
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00943-8

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio variational calculations of the low-lying rovibrational states of K2Na + were performed. A sixth order power series expansion using an exponential Dunham variable was embedded in the Eckart-Watson Hamiltonian, which was solved variationally. The anharmonic fundamental frequencies for the breathe, bend and asymmetric stretch vibrations were calculated to be 188.2 (A l), 78.2 (A j) and 94.9 (B 2) cm-1 respectively. The low-lying rovibrational states were calculated using a 560 configuration basis involving products of the vibrational eigenfunctions and plus and minus combinations of regular symmetric-top rotor functions.

📜 SIMILAR VOLUMES

Variational Calculations of Rovibrationa

Variational Calculations of Rovibrational Energies for CO2

✍ José Zúñiga; Adolfo Bastida; Mercedes Alacid; Alberto Requena 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 350 KB

The Rovibrational Energy Levels of Quasi

The Rovibrational Energy Levels of Quasilinearc1A1Methylene

✍ P.R. Bunker; Per Jensen; Yukio Yamaguchi; Henry F. Schaefer III 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 240 KB

Variational Calculation of Energies of H

Variational Calculation of Energies of Highly Excited Rovibrational States of 12C16O2

✍ M.B.E Aguir; M.Y Perrin; J Taine 📂 Article 📅 2002 🏛 Elsevier Science 🌐 English ⚖ 163 KB

Accurate variational calculations of energies of highly excited rovibrational states of 12 C 16 O 2 using a Lanczos recursion are presented. In a first step, we use experimental rovibrational transition frequencies to determine by a least-square fitting procedure a potential energy surface for the C

Calculation of rovibrational energy leve

Calculation of rovibrational energy levels of diatomic molecules by Dunham method with potential obtained fromab initio calculations

✍ Mitin, Alexander V. 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 156 KB 👁 2 views

A numerical algorithm of the Dunham method for the solution of the rovibrational Schrodinger equation is proposed. It uses a new quasi- ## Ḧermitian method of constructing the optimal approximate polynomial for the tabularly defined potential curve of a diatomic molecule obtained from an ab initi

Rotational Levels of H2D+: Variational C

Rotational Levels of H2D+: Variational Calculations and Assignments

✍ O.L. Polyansky; S. Miller; J. Tennyson 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 570 KB

Rotational term values for the highly asymmetric \(\mathrm{H}_{2} \mathrm{D}^{+}\)molecule are calculated variationally from first principles using an accurate potential energy surface. Fits are performed using the conventional Watson \(A\)-reduced and Padé forms of effective Hamiltonians. A sixth-o

A General Variational Algorithm to Calcu

A General Variational Algorithm to Calculate Vibrational Energy Levels of Tetraatomic Molecules

✍ Hua-Gen Yu; James T. Muckerman 📂 Article 📅 2002 🏛 Elsevier Science 🌐 English ⚖ 192 KB

A general variational method for calculating vibrational energy levels of tetraatomic molecules is presented. The quantum mechanical Hamiltonian of the system is expressed in a set of coordinates defined by three orthogonalized vectors in the bodyfixed frame without any dynamical approximation. The