☆ 4.6 Article

Linear and cyclic (HCN)(n) clusters: A DFT study of IR and Raman spectra

CHEMICAL PHYSICS LETTERS (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Astronomy & Astrophysics

Direct measurements of infrared intensities of HCN and H2O + HCN ices for laboratory and observational astrochemistry

Perry A. Gerakines et al.

Summary: In this study, the intrinsic IR spectral intensities of solid HCN were investigated and the absorption coefficients, band strengths, refractive indices, and densities of amorphous and crystalline HCN at two temperatures were measured. The results showed that the previously estimated vibration intensity of HCN was significantly underestimated and required a rescaling of earlier work. This study sheds light on the difficulty of identifying HCN and other nitriles in the solid state compared to their detections in the gas phase.

MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY (2022)

添加到收藏夹

Article Chemistry, Physical

On the solvation model and infrared spectroscopy of liquid water

Fernando N. N. Pansini et al.

Summary: The study simulated the IR spectra of liquid water using DFT calculations and a continuum solvation approach, finding that 15 water molecules were enough for convergence and to eliminate peaks and shoulders that arise in gas phase calculations.

CHEMICAL PHYSICS LETTERS (2022)

添加到收藏夹

Proceedings Paper Materials Science, Multidisciplinary

Investigating cyclic cooperativity in ring stabilization of (HCN)n and (HNC)n: n=3-11 clusters

Eknath M. Kabadi et al.

Summary: The cooperativity effect in cyclic molecular clusters of hydrogen cyanide (HCN) and its isomeric form hydrogen isocyanide (HNC) was studied using the DFT method. The study revealed that the cyclic cooperativity increases with cluster size, and there is a significant correlation between cyclic cooperativity energy and hydrogen bond density critical point value. Higher cooperativity was observed in HCN clusters compared to HNC clusters.

MATERIALS TODAY-PROCEEDINGS (2022)

添加到收藏夹

Article Chemistry, Physical

Optimized Structural Data at the Complete Basis Set Limit via Successive Quadratic Minimizations

F. N. N. Pansini et al.

Summary: Two successive quadratic minimization methods, SQM and c-SQM, are suggested for calculating structural properties of molecular systems at the complete basis set (CBS) limit. The c-SQM method shows somewhat enhanced results compared to the general SQM protocol, but at a higher cost. Both methods are simple to use and easily adaptable to existing extrapolation schemes for Hartree-Fock and correlation energies.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

添加到收藏夹

Article Chemistry, Physical

Size and shape effects on the stability, electronic structure, and Raman spectroscopy of (SrO)n nanoclusters

Luciano F. Filho et al.

Summary: The study using density functional theory reveals that the stability of strontium oxide nanoclusters is influenced by the geometry, with deviations from cuboid shape leading to increased reactivity. Raman scattering can differentiate between one and two-dimensional clusters and identify clusters with ring structures. The findings suggest that Raman spectroscopy is a promising experimental technique for characterizing small nanoclusters.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2021)

添加到收藏夹

Article Chemistry, Physical

NWChem: Past, present, and future

E. Apra et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Gas phase methanol synthesis with Raman spectroscopy for gas composition monitoring

Pavel Maksimov et al.

RSC ADVANCES (2020)

添加到收藏夹

Article Chemistry, Physical

Spin-spin coupling constants in linear substituted HCN clusters

Puspitapallab Chaudhuri et al.

MOLECULAR PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Born-Oppenheimer molecular dynamics, hydrogen bond interactions and magnetic properties of liquid hydrogen cyanide

Benedito J. C. Cabral

JOURNAL OF MOLECULAR LIQUIDS (2018)

添加到收藏夹

Article Chemistry, Physical

Fundamental Vibrational Analyses of the HCN Monomer, Dimer and Associated Isotopologues

Preston R. Hoobler et al.

CHEMPHYSCHEM (2018)

添加到收藏夹

Article Astronomy & Astrophysics

UV-Vis Light-induced Aging of Titan's Haze and Ice

Isabelle Couturier-Tamburelli et al.

ASTROPHYSICAL JOURNAL (2018)

添加到收藏夹

Article Chemistry, Physical

Application of the Unified Singlet and Triplet Electron-Pair Extrapolation Scheme with Basis Set Rehierarchization to Tensorial Properties

F. N. N. Pansini et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2015)

添加到收藏夹

Article Chemistry, Physical

Time-Dependent Density Functional Methods for Raman Spectra in Open-Shell Systems

Fredy W. Aquino et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2014)

添加到收藏夹

Article Chemistry, Physical

An ab initio study of electric properties of linear (HCN)N and (HNC)N aggregates in gas phase

I. Brandao et al.

CHEMICAL PHYSICS LETTERS (2013)

添加到收藏夹

Article Astronomy & Astrophysics

Hydrogenation of solid hydrogen cyanide HCN and methanimine CH2NH at low temperature

P. Theule et al.

ASTRONOMY & ASTROPHYSICS (2011)

添加到收藏夹

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

添加到收藏夹

Article Chemistry, Physical

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

Lars Goerigk et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

Density functional theory study of (HCN)n clusters up to n=10

Martine Adrian-Scotto et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2007)

添加到收藏夹

Article Chemistry, Multidisciplinary

Raman spectroscopic measurements of synthetic gas hydrates in the ocean

KC Hester et al.

MARINE CHEMISTRY (2006)

添加到收藏夹

Article Chemistry, Physical

Theoretical study of HCN and HNC neutral and charged clusters

M Sánchez et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2005)

添加到收藏夹

Article Astronomy & Astrophysics

Ultraviolet photolysis and proton irradiation of astrophysical ice analogs containing hydrogen cyanide

PA Gerakines et al.

ICARUS (2004)

添加到收藏夹

Article Astronomy & Astrophysics

High-resolution 3 micron spectroscopy of molecules in the mesosphere and troposphere of titan

TR Geballe et al.

ASTROPHYSICAL JOURNAL (2003)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.