☆ 4.6 Article

An explicitly correlated six-dimensional potential energy surface for the SiCSi + H2 complex

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (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 Chemistry, Physical

Addressing strong correlation by approximate coupled-pair methods with active-space and full treatments of three-body clusters

Ilias Magoulas et al.

Summary: This study explores novel approximate coupled-pair (ACP) methods to address strongly correlated electron systems. By introducing active-space and full treatments of T-3 correlations and scaling selected (T-2)(2) diagrams based on the numbers of occupied and unoccupied orbitals, the applicability of traditional multireference methods in enormous model spaces is improved.

MOLECULAR PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Reconciling spectroscopy with dynamics in global potential energy surfaces: The case of the astrophysically relevant SiC2

C. M. R. Rocha et al.

Summary: In this study, the first global potential energy surface (PES) for SiC2 is reported. The accurate ab initio energies were used in combination with a special approach to recover the spectroscopy of SiC2 while allowing for reaction dynamics studies. The results provide insights into the structural and chemical properties of SiC2 and its importance in circumstellar envelopes.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Astronomy & Astrophysics

Quantum study of the bending relaxation of H2O by collision with H

Lisan David Cabrera-Gonzalez et al.

Summary: This study investigates the bending relaxation of H2O molecule using the rigid-bender close-coupling method. A new potential energy surface is developed from ab initio energies, and the results are compared with other calculation methods. The findings suggest that collision with H is more efficient in causing vibrational quenching of H2O compared to collision with He.

MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY (2022)

添加到收藏夹

Article Chemistry, Physical

A close coupling study of the bending relaxation of H2O by collision with He

Thierry Stoecklin et al.

Summary: In this study, a close coupling approach was used to investigate the bending relaxation of H2O induced by collision with He, taking into account the bending-rotation coupling within the rigid-bender method and using a 4D potential energy surface. The results indicate that the bending-rotation coupling is highly efficient in increasing bending relaxation as the rotational excitation of H2O increases.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Physics, Atomic, Molecular & Chemical

Building blocks of dust: A coordinated laboratory and astronomical study of the archtype AGB carbon star IRC+10216

Michael C. McCarthy et al.

JOURNAL OF MOLECULAR SPECTROSCOPY (2019)

添加到收藏夹

Review Chemistry, Multidisciplinary

The Hunt for Elusive Molecules: Insights from Joint Theoretical and Experimental Investigations

Marie-Aline Martin-Drumel et al.

CHEMISTRY-A EUROPEAN JOURNAL (2019)

添加到收藏夹

Article Chemistry, Physical

Infrared Spectroscopy of Disilicon-Carbide, Si2C: The ν3 Fundamental Band

Daniel Witsch et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2019)

添加到收藏夹

Article Chemistry, Physical

Rigid-Bender Close-Coupling Treatment of the Inelastic Collisions of H2O with para-H2

Thierry Stoecklin et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2019)

添加到收藏夹

Article Astronomy & Astrophysics

IRC+10216 as a spectroscopic laboratory: improved rotational constants for SiC2, its isotopologues, and Si2C

J. Cernicharo et al.

ASTRONOMY & ASTROPHYSICS (2018)

添加到收藏夹

Article Chemistry, Physical

Interaction of H2O with CO: potential energy surface, bound states and scattering calculations

Y. N. Kalugina et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

添加到收藏夹

Article Astronomy & Astrophysics

IRC+10216 as a spectroscopic laboratory: improved rotational constants for SiC2, its isotopologues, and Si2C

J. Cernicharo et al.

ASTRONOMY & ASTROPHYSICS (2018)

添加到收藏夹

Article Chemistry, Medicinal

Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces

Oliver T. Unke et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)

添加到收藏夹

Article Chemistry, Physical

Communication: Vibrational relaxation of CO(1Σ) in collision with Ar(1S) at temperatures relevant to the hypersonic flight regime

Otoniel Denis-Alpizar et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

添加到收藏夹

Article Chemistry, Physical

Rotational excitation of the interstellar NH2 radical by H2

Nezha Bouhafs et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

添加到收藏夹

Article Physics, Atomic, Molecular & Chemical

Ab initio potential energy surface and vibration-rotation energy levels of disilicon carbide, CSi2

Jacek Koput

JOURNAL OF MOLECULAR SPECTROSCOPY (2017)

添加到收藏夹

Article Chemistry, Physical

Theoretical study of HCN-water interaction: five dimensional potential energy surfaces

Ernesto Quintas Sanchez et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

添加到收藏夹

Article Chemistry, Physical

Ab initio effective rotational and rovibrational Hamiltonians for non-rigid systems via curvilinear second order vibrational Moller-Plesset perturbation theory

P. Bryan Changala et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

Communication: The ground electronic state of Si2C: Rovibrational level structure, quantum monodromy, and astrophysical implications

Neil J. Reilly et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

添加到收藏夹

Article Chemistry, Physical

Discovery of a Missing Link: Detection and Structure of the Elusive Disilicon Carbide Cluster

Michael C. McCarthy et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

添加到收藏夹

Article Astronomy & Astrophysics

Rovibrational energy transfer in the He-C3 collision: rigid bender treatment of the bending-rotation interaction and rate coefficients

Thierry Stoecklin et al.

MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY (2015)

添加到收藏夹

Article Astronomy & Astrophysics

ELECTRONIC TRANSITIONS OF JET-COOLED SiC2, Si2Cn (n=1-3), Si3Cn (n=1,2), AND SiC6H4 BETWEEN 250 AND 710 nm

M. Steglich et al.

ASTROPHYSICAL JOURNAL (2015)

添加到收藏夹

Article Astronomy & Astrophysics

DISCOVERY OF SiCSi IN IRC+10216: A MISSING LINK BETWEEN GAS AND DUST CARRIERS OF Si-C BONDS

J. Cernicharo et al.

ASTROPHYSICAL JOURNAL LETTERS (2015)

添加到收藏夹

Article Chemistry, Physical

Ro-vibrational relaxation of HCN in collisions with He: Rigid bender treatment of the bending-rotation interaction

Thierry Stoecklin et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

添加到收藏夹

Article Chemistry, Physical

Permutation invariant polynomial neural network approach to fitting potential energy surfaces

Bin Jiang et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

添加到收藏夹

Article Chemistry, Physical

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the Gold Standard, CCSD(T) at the Complete Basis Set Limit?

Jan Rezac et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

添加到收藏夹

Article Astronomy & Astrophysics

FORMATION OF SiC GRAINS IN PULSATION-ENHANCED DUST-DRIVEN WIND AROUND CARBON-RICH ASYMPTOTIC GIANT BRANCH STARS

Yuki Yasuda et al.

ASTROPHYSICAL JOURNAL (2012)

添加到收藏夹

Review Chemistry, Multidisciplinary

Molpro: a general-purpose quantum chemistry program package

Hans-Joachim Werner et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

添加到收藏夹

Article Chemistry, Physical

A five-dimensional potential-energy surface for the rotational excitation of SO2 by H2 at low temperatures

A. Spielfiedel et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

添加到收藏夹

Article Chemistry, Physical

R12-calibrated H2O-H2 interaction: Full dimensional and vibrationally averaged potential energy surfaces

Pierre Valiron et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

添加到收藏夹

Article Chemistry, Physical

High-stability hydrogenated silicon-carbon clusters:: A full study of Si2C2H2 in comparison to Si2C2, C2B2H4, and other similar species

Aristides D. Zdetsis

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

添加到收藏夹

Article Chemistry, Physical

A simple and efficient CCSD(T)-F12 approximation

Thomas B. Adler et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Review Astronomy & Astrophysics

An atomic and molecular database for analysis of submillimetre line observations

FL Schöier et al.

ASTRONOMY & ASTROPHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

Intermolecular potential and second virial coefficient of the water-hydrogen complex

MP Hodges et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

添加到收藏夹

Article Chemistry, Physical

The development of effective classical potentials and the quantum statistical mechanical second virial coefficient of water

GK Schenter

JOURNAL OF CHEMICAL PHYSICS (2002)

添加到收藏夹

Article Chemistry, Physical

Structures of the linear silicon carbides SiC4 and SiC6:: Isotopic substitution and Ab Initio theory

VD Gordon et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.