✦ LIBER ✦

The potential energy surface and the highly excited vibrational band origins of the water molecule

✍ Scribed by Daiqian Xie; Guosen Yan

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 298 KB
Volume: 248
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)01350-4

No coin nor oath required. For personal study only.

✦ Synopsis

The potential energy surface for the electronic ground state of the water molecule is optimized by means of a variational procedure using the exact vibrational Hamiltonian in the bond length-bond angle coordinates. In the optimization, Jensen's potential energy function (J. Mol. Spectry. 133 (1989) 438) is taken as the starting point and the recently observed band origins below 22000 cm -1 given by Rothman and co-workers (J. Quantum Spectry. Radiative Transfer 48 (1992) 469) are involved. The standard deviation of this fitting for the 70 vibrational levels is 1.171 cm -1.

📜 SIMILAR VOLUMES

A Refined Potential Energy Surface for t

A Refined Potential Energy Surface for the Electronic Ground State of the Water Molecule

✍ P. Jensen; S.A. Tashkun; V.G. Tyuterev 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 949 KB

We report here an optimization of the parameters in an analytical representation of the potential energy function for the electronic ground state of the water molecule on the basis of experimental data. The calculations are carried out with the MORBID (Morse Oscillator Rigid Bender Internal Dynamics

Vibrational and rotational excitation in

Vibrational and rotational excitation in high-energy molecule-surface collisions: Dominance of the rotational mode

✍ R.B. Gerber; Ron Elber 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 526 KB

Classical tujectory calculations for a model of 12 scattering from a surface show that in hi~h-xtergy collisions the amount of translational energy trancferred to rotation geatlv exceeds the amount transferred to vibration\_ The sudden approximation is used to qualitative& interpret the results.

Potential energy surface and vibrational

Potential energy surface and vibrational analysis along the stretching vibrations of the ArHAr+ ion

✍ Janne Nieminen; Esa Kauppi 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 476 KB

Assigning vibrational spectra of highly

Assigning vibrational spectra of highly excited molecules: classical and quantum vibrational dynamics of the H2O molecule

✍ Shihari Keshavamurthy; Gregory S. Ezra 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 797 KB

We study the classical and quantum mechanics of the 3-mode Baggot vibrational Hamiltonian for H20. Chirikov resonance analysis gives an approximate view of the classical phase space structure. Computation of periodic orbits and families of resonant 2-tori provides a more rigorous basis for the use o

Improved potential energy curve and vibr

Improved potential energy curve and vibrational energies for the electronic ground state of the hydrogen molecule

✍ W. KoŁos; L. Wolniewicz 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 533 KB

Torsion–Rotation Energy Levels and the H

Torsion–Rotation Energy Levels and the Hindering Potential Barrier for the Excited Vibrational State of the OH-Stretch Fundamental Band ν1of Methanol

✍ R.H. Hunt; W.N. Shelton; Francis A. Flaherty; W.B. Cook 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 691 KB

The absorption spectrum of methanol vapor has been recorded at room temperature from 3200 to 4200 cm Ϫ1 with a 1.24-M path-difference Fourier transform spectrometer. Over 10 000 transitions to the torsion-rotation states n, J, K of the OH stretching fundamental band 1 have been assigned, thereby gre