Mechanical and electrical anharmonicities of the linear hydrogen cyanide H-bonded trimer

1991 ◽  
Vol 69 (12) ◽  
pp. 2044-2052 ◽  
Author(s):  
Wagner B. De Almeida
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Key Words ◽  
Chebyshev Polynomial ◽  
Hydrogen Cyanide ◽  
Proton Donor ◽  
Basis Sets ◽  
One Dimensional ◽  
Energy Derivatives ◽  
The One

The anharmonicity of the hydrogen-bonded (N … H) and proton-donor (C—H) stretching modes of the linear (HCN)3 species are calculated at the SCF level with the 4-31G and 6-31G** basis sets. Third and fourth energy derivatives and second and third dipole moment derivatives, which are needed to calculate the anharmonic terms, were evaluated by means of the one-dimensional Chebyshev polynomial fitting to the calculated ab initio points. Frequencies and intensities of overtone bands are reported and the effect of geometry relaxation on the polynomial fitted derivatives as well as mechanical anharmonicity on the vibrational intensities discussed. Key words: H-bonding, anharmonicity, vibrational frequencies, intensities.

scholarly journals Rayleigh-Ritz variational method with suitable asymptotic behaviour

Open Physics ◽  
2014 ◽  
Vol 12 (8) ◽  
Author(s):  
Francisco Fernández ◽  
Javier Garcia
Keyword(s):  
Variational Method ◽  
Asymptotic Behaviour ◽  
Orthogonal Polynomial ◽  
Rate Of Convergence ◽  
Orthogonal Basis ◽  
Basis Sets ◽  
One Dimensional ◽  
Variational Calculations ◽  
Dimensional Models ◽  
The One

AbstractThis paper considers the Rayleigh-Ritz variational calculations with non-orthogonal basis sets that exhibit the correct asymptotic behaviour. This approach is illustrated by constructing suitable basis sets for one-dimensional models such as the two double-well oscillators recently considered by other authors. The rate of convergence of the variational method proves to be considerably greater than the one exhibited by the recently developed orthogonal polynomial projection quantization.

CH2 revisited

2004 ◽  
Vol 82 (6) ◽  
pp. 684-693 ◽  
Author(s):  
Apostolos Kalemos ◽  
Thom H Dunning Jr. ◽  
Aristides Mavridis ◽  
James F Harrison
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Potential Energy ◽  
Ab Initio ◽  
Key Words ◽  
State Of The Art ◽  
Basis Sets ◽  
Ab Initio Methods ◽  
H Channels ◽  
Potential Curves

The first four states of the CH2 molecule ([Formula: see text]3B1, ã1 A1, [Formula: see text]1A1, and [Formula: see text]1A1) are examined using state-of-the-art ab initio methods and basis sets. The construction of potential energy curves with respect to the C + H2 and CH + H channels provides significant clues to understanding the geometric and electronic structure of the above states. All of our numerical findings are in excellent agreement with the existing experimental data. Key words: CH2, MRCI, potential curves, vbL icons.

Energy Band Structure for Metallic Polyacetylene

1992 ◽  
Vol 247 ◽  
Author(s):  
Chizuko Tanaka ◽  
Jiro Tanaka
Keyword(s):  
Electrical Properties ◽  
Band Structure ◽  
Ab Initio ◽  
Energy Band ◽  
Energy Band Structure ◽  
Molecular Structures ◽  
Model Compounds ◽  
Band Calculation ◽  
One Dimensional ◽  
The One

ABSTRACTThe optimized molecular structures of doped polyacetylene model compounds are studied by the ab initio SCF MO method. The calculated structures are assigned to polaron, charged soliton and poison unit. The one dimensional energy band structures of the charged soliton-antisoliton and the polson-antipolson lattices are investigated. The latter one gives a quasi-metallic energy band. The results of the energy band calculation are consistent with the electrical properties and ultraviolet photoemission spectra of the doped polyacetylene.

Electric (Hyper) Polarizability of the Hypofluorous Acid (HOF) from High-Level ab initio Calculations with Especially Designed Purpose-Oriented Basis Sets

2016 ◽  
Vol 230 (5-7) ◽  
Author(s):  
George Maroulis
Keyword(s):  
Dipole Moment ◽  
Finite Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
Basis Sets ◽  
High Level

AbstractThe electric dipole moment, polarizability, first and second dipole hyperpolarizability of HOF were determined via finite-field calculations with

Ab-initio XRPD structural characterization of coordination polymers: the case of [Ag(C3H3N2CS2)]

2003 ◽  
Vol 218 (6) ◽  
Author(s):  
N. Masciocchi ◽  
S. Brenna ◽  
S. Galli ◽  
A. Maspero
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Coordination Polymers ◽  
Structural Characterization ◽  
One Dimensional ◽  
The One

AbstractThe crystal structure of the one-dimensional polymer [Ag(C

Συστηματική κατασκευή βάσεων ατομικών τροχιακών για τον κβαντοχημικό υπολογισμό ηλεκτρικών ιδιοτήτων μορίων

2012 ◽  
Author(s):  
Κωνσταντίνος Μακρής
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Basis Sets ◽  
Functional Theory ◽  
One Dimensional ◽  
Gaussian Type ◽  
One Dimensional Nanostructures

Σκοπός της παρούσης διδακτορικής διατριβής είναι ο σχεδιασμός, με ταυτόχρονη βελτιστοποίηση ενός ή και δύο ταυτόχρονα εκθετών συναρτήσεων πόλωσης, γκαουσιανών (Gaussian type functions, GTF) συνόλων βάσεων ατομικών τροχιακών (basis sets) μικρού και πολύ μεγάλου μεγέθους για τα διαλογόνα ΧΥ (X = F, Cl, Br, I και Υ = F, Cl, Br, I). Βελτιωμένες βάσεις ατομικών τροχιακών χρησιμοποιήθηκαν περαιτέρω για τον υπολογισμό των ηλεκτρικών πολυπολικών ροπών (διπολική έως δεκαεξαπολική) καθώς και των (υπερ)πολωσιμοτήτων των διαλογόνων XY. Μελετήθηκε επίσης επίδραση του μήκους του δεσμού για όλες τις ανωτέρω ιδιότητες με τη χρήση μεθόδων ab initio και Density Functional Theory (DFT). Οι βάσεις χρησιμοποιήθηκαν επίσης στον ab initio υπολογισμό των ηλεκτρικών ιδιοτήτων προτύπων μονοδιάστατων αλυσίδων-νανοδομών (one-dimensional nanostructures, 1D nanowires) της μορφής FY (Υ= F, Cl, Br, I). Μελετήθηκε η εξέλιξη των ηλεκτρικών ιδιοτήτων τους ως συνάρτηση του αριθμού των δομικών μονάδων.

Exploring the Multidimensional Facets of Authoritarianism: Authoritarian Aggression and Social Dominance Orientation

2008 ◽  
Vol 67 (1) ◽  
pp. 51-60 ◽  
Author(s):  
Stefano Passini
Keyword(s):  
Social Dominance ◽  
Factor Model ◽  
Three Dimensional ◽  
Social Dominance Orientation ◽  
Model Fit ◽  
Regression Analyses ◽  
One Dimensional ◽  
Confirmatory Factor ◽  
The One ◽  
Better Than

The relation between authoritarianism and social dominance orientation was analyzed, with authoritarianism measured using a three-dimensional scale. The implicit multidimensional structure (authoritarian submission, conventionalism, authoritarian aggression) of Altemeyer’s (1981, 1988) conceptualization of authoritarianism is inconsistent with its one-dimensional methodological operationalization. The dimensionality of authoritarianism was investigated using confirmatory factor analysis in a sample of 713 university students. As hypothesized, the three-factor model fit the data significantly better than the one-factor model. Regression analyses revealed that only authoritarian aggression was related to social dominance orientation. That is, only intolerance of deviance was related to high social dominance, whereas submissiveness was not.

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