Journal ArticleDOI
Calculation of inertia defect: Part IV. Ethylene-type molecules
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In this paper, the Coriolis coupling constants and the contributions to the inertia defect from individual vibrational modes are evaluated by using the force constants and fundamental frequencies taken from the literature.About:
This article is published in Journal of Molecular Spectroscopy.The article was published on 1965-01-01. It has received 44 citations till now. The article focuses on the topics: Molecular vibration.read more
Citations
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Molvib - A flexible program for force field calculations
TL;DR: MOLVIB as discussed by the authors is a Fortran program for classical harmonic force field calculations on free and crystalline molecules, which is well suited for large overlay calculations and can handle different types of force fields.
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The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations
TL;DR: In this paper, the quartic force field of ethylene, C2H4, has been calculated ab initio using augmented coupled cluster, CCSD(T), methods and correlation consistent basis sets of spdf quality.
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Estimation of Anharmonic Potential Constants. I. Linear XY2 Molecules
Kozo Kuchitsu,Yonezo Morino +1 more
TL;DR: In this article, a set of general expressions for a linear XY2 molecule was derived for relating the cubic and quartic potential constants (k) to the coefficients (f) of the potential function expanded in terms of the internal coordinates.
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Infrared crystal spectra of C2H4, C2D4, and as-C2H2D2 and the general harmonic force field of ethylene
TL;DR: In this article, carbon-13 frequency shifts for C 2 H 4, C 2 D 4, and as -C 2 H 2 D 2 have been measured in isotopic solid solutions in crystalline films at 60 K.
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The ground-state average and equilibrium structures of formaldehyde and ethylene
TL;DR: In this paper, the ground-state rotational constants for all deutero isotopes of ethylene are predicted to what is considered to be better than 0·1 per cent reliability.
References
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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.
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Anharmonic Potential Constants and Their Dependence upon Bond Length
TL;DR: In this paper, a family of curves is obtained, determined by the location of the bonded atoms in rows of the periodic table, which correspond closely to those in Badger's rule for quadratic force constants.
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Vibration–rotation bands of ammonia: ii. the molecular dimensions and harmonic frequencies of ammonia and deuterated ammonia
W. S. Benedict,Earle K. Plyler +1 more
TL;DR: A summary of molecular constants for NH3 and ND3, as derived from high-resolution infrared spectra of a number of fundamental, overtone, and combination bands, is given in this article.
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Calculation of inertia defect: Part I. General formulation
Takeshi Oka,Yonezo Morino +1 more
TL;DR: In this paper, a general formula for inertia defect of a molecule is presented following Nielsen's theory of vibration-rotation interaction, simplified by the use of general properties of 1 matrix which transforms the normal coordinates to the Cartesian coordinates.
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Vibration—Rotation Interaction in Polyatomic Molecules. I. The Zeta Matrices
Janet Hawkins Meal,S. R. Polo +1 more
TL;DR: In this paper, some properties of the zeta matrices which simplify the analytical treatment of vibration-rotation interaction are given, as well as methods of obtaining relationships among zeta elements which depend only on the atomic masses and geometry of the molecule.