Static Dipole Polarizability of N-Octane Calculated With MinPol Basis Sets

2006 ◽  
Vol 2 (3) ◽  
pp. 139-147
Author(s):  
George Maroulis
Keyword(s):  
Systematic Study ◽  
Experimental Results ◽  
Basis Sets ◽  
Dipole Polarizability ◽  
Polarized Basis Sets ◽  
Yield Values ◽  
The Mean

We present a systematic study of the dipole polarizability of n-octane. Our investigation relies on the recently proposed minimally polarized basis sets (MinPOL). It is shown that these small basis sets yield values for the mean and the anisotropy of the polarizability convincingly close to the available experimental results.

One-electron properties of HNO

1985 ◽  
Vol 63 (9) ◽  
pp. 2481-2484
Author(s):  
J. Espinosa García ◽  
A. López Pineiro ◽  
F. J. Olivares Del Valle
Keyword(s):  
Charge Distribution ◽  
Experimental Results ◽  
Basis Set ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Electron Property ◽  
Yield Values

SCF one-electron property calculations are reported for the nitroxyl molecule, using several types of Gaussian basis sets. An assessment is made of the size and type of basis set necessary to yield values for various one-electron properties that approach the best calculated or experimental results. The charge distribution is not improved by including the Gaussian lobe functions.

DFT Benchmark Study of the O--O Bond Dissociation Energy in Peroxides Validated with High-Level Ab-Initio Calculations

2019 ◽  
Author(s):  
Danilo Carmona ◽  
Pablo Jaque ◽  
Esteban Vöhringer-Martinez
Keyword(s):  
Reference Value ◽  
Basis Set ◽  
Basis Sets ◽  
Mean Deviation ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
The Mean ◽  
Experimental Values ◽  
High Level ◽  
Almost All

<div><div><div><p>Peroxides play a central role in many chemical and biological pro- cesses such as the Fenton reaction. The relevance of these compounds lies in the low stability of the O–O bond which upon dissociation results in radical species able to initiate various chemical or biological processes. In this work, a set of 64 DFT functional-basis set combinations has been validated in terms of their capability to describe bond dissociation energies (BDE) for the O–O bond in a database of 14 ROOH peroxides for which experimental values ofBDE are available. Moreover, the electronic contributions to the BDE were obtained for four of the peroxides and the anion H2O2− at the CBS limit at CCSD(T) level with Dunning’s basis sets up to triple–ζ quality provid- ing a reference value for the hydrogen peroxide anion as a model. Almost all the functionals considered here yielded mean absolute deviations around 5.0 kcal mol−1. The smallest values were observed for the ωB97 family and the Minnesota M11 functional with a marked basis set dependence. Despite the mean deviation, order relations among BDE experimental values of peroxides were also considered. The ωB97 family was able to reproduce the relations correctly whereas other functionals presented a marked dependence on the chemical nature of the R group. Interestingly, M11 functional did not show a very good agreement with the established order despite its good performance in the mean error. The obtained results support the use of similar validation strategies for proper prediction of BDE or other molecular properties by DF Tmethods in subsequent related studies.</p></div></div></div>

scholarly journals Contour Detection for Fibre of Preserved Szechuan Pickle Based on Dilated Convolution

2019 ◽  
Vol 9 (13) ◽  
pp. 2684 ◽  
Author(s):  
Hongyang Li ◽  
Lizhuang Liu ◽  
Zhenqi Han ◽  
Dan Zhao
Keyword(s):  
Edge Detection ◽  
State Of The Art ◽  
Contour Detection ◽  
Experimental Results ◽  
Contour Method ◽  
Class Differences ◽  
Dilated Convolution ◽  
The Mean ◽  
Art Performance

Peeling fibre is an indispensable process in the production of preserved Szechuan pickle, the accuracy of which can significantly influence the quality of the products, and thus the contour method of fibre detection, as a core algorithm of the automatic peeling device, is studied. The fibre contour is a kind of non-salient contour, characterized by big intra-class differences and small inter-class differences, meaning that the feature of the contour is not discriminative. The method called dilated-holistically-nested edge detection (Dilated-HED) is proposed to detect the fibre contour, which is built based on the HED network and dilated convolution. The experimental results for our dataset show that the Pixel Accuracy (PA) is 99.52% and the Mean Intersection over Union (MIoU) is 49.99%, achieving state-of-the-art performance.

Vibratory Feeding by Nonsinusoidal Vibration—Optimum Wave Form

1985 ◽  
Vol 107 (2) ◽  
pp. 188-195 ◽  
Author(s):  
S. Okabe ◽  
Y. Kamiya ◽  
K. Tsujikado ◽  
Y. Yokoyama
Keyword(s):  
Experimental Results ◽  
Wave Form ◽  
Velocity Wave ◽  
The Mean ◽  
Straight Lines ◽  
Vibratory Conveyor ◽  
Theoretical Results ◽  
Vibratory Feeding

This paper presents the conveying velocity on a vibratory conveyor whose track is vibrated by nonsinusoidal vibration. The velocity wave form of the vibrating track is approximated by six straight lines, and five distortion factors of the wave form are defined. Considering the modes of motion of the particle, the mean conveying velocity is calculated for various conditions. Referring to these results, the optimum wave form is clarified analytically. The theoretical results show that the mean conveying velocity is considerably larger than that of ordinary feeders if the proper conveying conditions are chosen. The theoretical results are confirmed by experimental results.

scholarly journals Adaptive Broadcasting Mechanism for Bandwidth Allocation in Mobile Services

2014 ◽  
Vol 2014 ◽  
pp. 1-14
Author(s):  
Gwo-Jiun Horng ◽  
Chi-Hsuan Wang ◽  
Chih-Lun Chou
Keyword(s):  
Analytical Model ◽  
Bandwidth Allocation ◽  
Data Dissemination ◽  
Data Access ◽  
Experimental Results ◽  
Bandwidth Utilization ◽  
Access Latency ◽  
The Mean ◽  
Access Efficiency ◽  
Broadcast Program

This paper proposes a tree-based adaptive broadcasting (TAB) algorithm for data dissemination to improve data access efficiency. The proposed TAB algorithm first constructs a broadcast tree to determine the broadcast frequency of each data and splits the broadcast tree into some broadcast wood to generate the broadcast program. In addition, this paper develops an analytical model to derive the mean access latency of the generated broadcast program. In light of the derived results, both the index channel’s bandwidth and the data channel’s bandwidth can be optimally allocated to maximize bandwidth utilization. This paper presents experiments to help evaluate the effectiveness of the proposed strategy. From the experimental results, it can be seen that the proposed mechanism is feasible in practice.

scholarly journals Quantum Calculations to Estimate the Heat of Hydrogenation Theoretically

2020 ◽  
Author(s):  
Ali Amir Khairbek
Keyword(s):  
Unsaturated Hydrocarbon ◽  
Experimental Results ◽  
Basis Set ◽  
Good Linear ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
The Mean ◽  
Experimental Values ◽  
Linear Correlations

Standard enthalpies of hydrogenation of 29 unsaturated hydrocarbon compounds were calculated in the gas phase by CCSD(T) theory with complete basis set cc-pVXZ, where X = DZ, TZ, as well as by complete basis set limit extrapolation. Geometries of reactants and products were optimized at the M06-2X/6-31g(d) level. This M06-2X geometries were used in the CCSD(T)/cc-pVXZ//M06-2X/6-31g(d) and cc-pV(DT)Z extrapolation calculations. (MAD) the mean absolute deviations of the enthalpies of hydrogenation between the calculated and experimental results that range from 8.8 to 3.4 kJ mol−1 based on the Comparison between the calculation at CCSD(T) and experimental results. The MAD value has improved and decreased to 1.5 kJ mol−1 after using complete basis set limit extrapolation. The deviations of the experimental values are located inside the “chemical accuracy” (±1 kcal mol−1 ≈ ±4.2 kJ mol−1) as some results showed. A very good linear correlations between experimental and calculated enthalpies of hydro-genation have been obtained at CCSD(T)/cc-pVTZ//M06-2X/6-31g(d) level and CCSD(T)/cc-pV(DT)Z extrapolation levels (SD =2.11 and 2.12 kJ mol−1, respectively).

A Systematic Study of Turbulent Film Flow

1974 ◽  
Vol 96 (1) ◽  
pp. 118-126 ◽  
Author(s):  
G. G. Hirs
Keyword(s):  
Systematic Study ◽  
Classification System ◽  
Film Flow ◽  
Flow Theory ◽  
Bulk Flow ◽  
Experimental Results ◽  
Flow Theories ◽  
Set Up ◽  
Flow Experiments

Turbulent film flow theories can only be verified on the basis of a large number of experimental results. Since it will be useful to handle these experimental results more or less systematically and to get some idea of the amount of work yet to be done, the first objective of this paper is to set up a classification system for turbulent film flow experiments. The second objective is to verify the bulk flow theory on the basis of the limited number of experimental results available in the literature and to show this theory to be compatible with these results.

A Study on the Robustness of Pitch-Range Estimation from Brief Speech Segments

2020 ◽  
Vol 30 (01) ◽  
pp. 2050003
Author(s):  
Wenjie Peng ◽  
Kaiqi Fu ◽  
Wei Zhang ◽  
Yanlu Xie ◽  
Jinsong Zhang
Keyword(s):  
Speaker Recognition ◽  
Native Speakers ◽  
Estimation Method ◽  
Experimental Results ◽  
Percentage Error ◽  
Range Estimation ◽  
Pitch Range ◽  
Speech Segment ◽  
The Mean ◽  
Speech Segments

Pitch-range estimation from brief speech segments could bring benefits to many tasks like automatic speech recognition and speaker recognition. To estimate pitch range, previous studies have proposed to utilize deep-learning-based models with spectrum information as input. They demonstrated that such method works and could still achieve reliable estimation results when the speech segment is as brief as 300 ms. In this study, we evaluated the robustness of this method. We take the following scenarios into account: (1) a large number of training speakers; (2) different language backgrounds; and (3) monosyllabic utterances with different tones. Experimental results showed that: (1) The use of a large number of training speakers improved the estimation accuracies. (2) The mean absolute percentage error (MAPE) rate evaluated on the L2 speakers is similar to that on the native speakers. (3) Different tonal information will affect the LSTM-based model, but this influence is limited compared to the baseline method which calculates pitch-range targets from the distribution of [Formula: see text]0 values. These experimental results verified the efficiency of the LSTM-based pitch-range estimation method.

Measurements of the Fluorescence Decay Time in Mixed Solutions Using Pulse Fluorometery

1982 ◽  
Vol 37 (2) ◽  
pp. 197-198
Author(s):  
R. K. Bauer ◽  
R. Twardowski
Keyword(s):  
Malachite Green ◽  
Decay Time ◽  
Rhodamine 6G ◽  
Fluorescence Decay ◽  
Experimental Results ◽  
Mixed Solutions ◽  
Fluorescence Decay Time ◽  
The Mean

Abstract The mean fluorescence decay time for rhodamine 6G (donor) in the presence of malachite green (acceptor) has been investigated using a pulse fluorometer. The experimental results have been compared with theoretical ones obtained earlier [1].

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