Journal ArticleDOI
The effective rotation-bending Hamiltonian of a triatomic molecule, and its application to extreme centrifugal distortion in the water molecule
A.R. Hoy,Philip R. Bunker +1 more
TLDR
In this paper, the shape of the potential energy surface of a triatomic molecule over a wide range of values for the bending coordinate is determined by numerical integration of the wave equation in order to relate the shape to the rotation-bending energies.About:
This article is published in Journal of Molecular Spectroscopy.The article was published on 1974-09-01. It has received 139 citations till now. The article focuses on the topics: Covariant Hamiltonian field theory & Hamiltonian (quantum mechanics).read more
Citations
More filters
Journal ArticleDOI
The potential surface and stretching frequencies of X̃ 3B1 methylene (CH2) determined from experiment using the Morse oscillator‐rigid bender internal dynamics Hamiltonian
Per Jensen,P. R. Bunker +1 more
TL;DR: In this article, the Morse oscillator-rigid bender internal dynamics (MORBID) Hamiltonian was used in a fitting to all extant rotation-vibration data for X 3B1 methylene CH2.
Journal ArticleDOI
Flexible models for intramolecular motion, a versatile treatment and its application to glyoxal☆
TL;DR: In this paper, a direct numerical treatment for arbitrary one-and two-dimensional internal motions of an arbitrary non-linear molecule is presented for comparison with observed intramolecular motion spectra and shifts of rotational constants associated with excitation of such motions.
Journal ArticleDOI
A new morse oscillator-rigid bender internal dynamics (MORBID) Hamiltonian for triatomic molecules
TL;DR: In this paper, the rotation-vibration Hamiltonian for a triatomic molecule is derived in terms of two bond-length displacements Δ r 12 and Δ r 32 and a bending coordinate ϱ defined as in the approach described by J. T. Hougen, P. R. Bunker, and J. W. Johns.
Journal ArticleDOI
One‐electron properties of several small molecules using near Hartree–Fock limit basis sets
TL;DR: In this article, extended Gaussian basis sets at the SCF and CI levels were used to recover approximately 86% of the estimated total correlation energy (88% of valence) and yielded the lowest variational energies and closest overall agreement with experimentally determined properties to date.
Journal ArticleDOI
A precise solution of the rotation bending Schrödinger equation for a triatomic molecule with application to the water molecule
A.R. Hoy,Philip R. Bunker +1 more
TL;DR: In this paper, the rotation-vibration energy levels of a triatomic molecule were derived by least squares fitting to the observations varying seven parameters. But the results of this method were limited to the (v1, v2, v3) states (0, 0, 0) for both H2O and D2O.
References
More filters
Journal ArticleDOI
Rotation‐Vibration Spectra of Deuterated Water Vapor
TL;DR: In this paper, spectra of heavy water have been obtained under high resolution between 1.25-4.1μ (2400-8000 cm-1) and approximately 4500 lines have been measured, and the majority of them analyzed into ten bands of D2O and nine bands of HDO.
Journal ArticleDOI
An improved eigenvalue corrector formula for solving the Schrödinger equation for central fields
TL;DR: In this article, an accurate method for calculating the nuclear wave functions and vibrational-rotational energies of diatomic molecules with some economy in the number of values of the internuclear potential required is presented.
Journal ArticleDOI
Simplification of the molecular vibration-rotation hamiltonian
TL;DR: In this paper, the Darling-Dennison vibration-rotation hamiltonian for a non-linear molecule is rearranged to the form: the order of the factors in the first term is immaterial, on account of the relation.
Journal ArticleDOI
The symmetry groups of non-rigid molecules
TL;DR: In this article, the concept of molecular symmetry is extended to molecules such as ethane and hydrazine, which can pass from one conformation to another, and examples are given to illustrate the use of this concept in determining the statistical weights of individual levels and selection rules for electric dipole transitions between them.
Related Papers (5)
The vibration-rotation problem in triatomic molecules allowing for a large-amplitude bending vibration
The bending-rotation Hamiltonian for the triatomic molecule and application to HCN and H2O
Philip R. Bunker,J.M.R. Stone +1 more
The rigid bender and semirigid bender models for the rotation-vibration Hamiltonian
Philip R. Bunker,B. M. Landsberg +1 more