Journal ArticleDOI
Ab initio calculation of the force field of ethylene
Peter Pulay,Wilfried Meyer +1 more
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In this paper, the force field of ethylene has been determined by the force method from SCF-MO wavefunctions using a 73 3 + 1 Gaussian lobe basis set.About:
This article is published in Journal of Molecular Spectroscopy.The article was published on 1971-10-01. It has received 108 citations till now. The article focuses on the topics: Coupling constant & Ab initio.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.
Journal ArticleDOI
Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force Fields
TL;DR: In this article, an alternative approach to the derivation of scaled quantum mechanical (SQM) force fields involving the direct scaling of individual primitive valence force constants from a full set of redundant valence coordinates is presented.
Journal ArticleDOI
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.
Journal ArticleDOI
Application of self-consistent-field ab initio calculations to organic molecules
C.E. Blom,Cornelis Altona +1 more
TL;DR: In this paper, self-consistent field ab initio calculations of the equilibrium geometries, r calc e, and quadratic force constants for methane, ethane, propane, ethene, cyclopropane and cyclophane have been carried out using an extended basis of contracted gaussian functions (4-31G).
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Application of self-consistent-field ab initio calculations to organic molecules: II. Scale factor method for the calculation of vibrational frequencies from ab initio force constants: ethane, propane and cyclopropane
C.E. Blom,Cornelis Altona +1 more
TL;DR: The complete GVFF of ethane, propane and cyclopropane has been calculated from ab initio energies using an extended (4-31G) basis set as mentioned in this paper.
References
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Journal ArticleDOI
Gaussian‐Type Functions for Polyatomic Systems. II
Sigeru Huzinaga,Catalina Arnau +1 more
TL;DR: In this article, the use of a linear combination of Gaussian type orbitals (CGTO) instead of an individual Gaussian-type orbital (GTO) as a unit of basis functions for large-scale molecular calculations is discussed.
Journal ArticleDOI
Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules
TL;DR: In this article, it is suggested that force constants should be calculated by differentiating the forces numerically, which is numerically more accurate and requires less computation than the customary one of differentiating energy numerically twice.
Journal ArticleDOI
Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations. I
J. Gerratt,Ian Mills +1 more
TL;DR: In this article, the Hartree-Fock wave function was used as an approximate wave function for the direct calculation of force constants and dipole-moment derivatives from SCF-MO wavefunctions.
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Ab initio calculation of force constants and equilibrium geometries in poly-atomic molecules. II. Force constants of water
Journal ArticleDOI
The Structure of Ethylene from Infrared Spectra1
Harry C. Allen,Earle K. Plyler +1 more
TL;DR: In this article, an analysis of the parallel band of C/sub 2/H/sub 4/ at 2988.66 cm/ sup -1/ was carried out and the inertial constants B and C for each molecule in the ground vibrational state were determined.
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Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules
Infrared crystal spectra of C2H4, C2D4, and as-C2H2D2 and the general harmonic force field of ethylene
Near Hartree—Fock Calculations of the Force Constants and Dipole Moment Derivatives in Methane
Wilfried Meyer,Peter Pulay +1 more