Accurate Equilibrium Structure and Electric Dipole Moment of HC9N: Predictions on the Basis of Large-Scale Coupled Cluster Calculations

Peter Botschwina; Matthias Horn

doi:10.1006/jmsp.1997.7399

Accurate Equilibrium Structure and Electric Dipole Moment of HC9N: Predictions on the Basis of Large-Scale Coupled Cluster Calculations

Journal of Molecular Spectroscopy ◽

10.1006/jmsp.1997.7399 ◽

1997 ◽

Vol 185 (1) ◽

pp. 191-193 ◽

Cited By ~ 9

Author(s):

Peter Botschwina ◽

Matthias Horn

Keyword(s):

Dipole Moment ◽

Electric Dipole Moment ◽

Electric Dipole ◽

Large Scale ◽

Equilibrium Structure ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Stationary points of the potential surface for the reaction F− + CH3Cl → FCH3 + Cl−: Results of large-scale coupled cluster calculations

Berichte der Bunsengesellschaft für physikalische Chemie ◽

10.1002/bbpc.19971010310 ◽

1997 ◽

Vol 101 (3) ◽

pp. 387-390 ◽

Cited By ~ 22

Author(s):

P. Botschwina ◽

M. Horn ◽

S. Seeger ◽

R. Oswald

Keyword(s):

Large Scale ◽

Potential Surface ◽

Stationary Points ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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The saddle point of the nucleophilic substitution reaction Cl − + CH 3 Cl: results of large-scale coupled cluster calculations

Theoretical Chemistry Accounts ◽

10.1007/s002140050357 ◽

1998 ◽

Vol 99 (6) ◽

pp. 426-428

Author(s):

Peter Botschwina

Keyword(s):

Saddle Point ◽

Nucleophilic Substitution ◽

Substitution Reaction ◽

Large Scale ◽

Nucleophilic Substitution Reaction ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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On the equilibrium structures and the IR active bending vibrations of linear C13 and C15: results of large-scale coupled cluster calculations

Theoretical Chemistry Accounts ◽

10.1007/s00214-005-0690-8 ◽

2005 ◽

Vol 114 (4-5) ◽

pp. 350-356 ◽

Cited By ~ 6

Author(s):

Peter Botschwina

Keyword(s):

Large Scale ◽

Coupled Cluster ◽

Bending Vibrations ◽

Cluster Calculations ◽

Equilibrium Structures ◽

Coupled Cluster Calculations

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Relativistic Coupled Cluster (RCC) Computation of the Electric Dipole Moment Enhancement Factor of Francium Due to the Violation of Time Reversal Symmetry†

The Journal of Physical Chemistry A ◽

10.1021/jp904020s ◽

2009 ◽

Vol 113 (45) ◽

pp. 12549-12557 ◽

Cited By ~ 45

Author(s):

Debashis Mukherjee ◽

B. K. Sahoo ◽

H. S. Nataraj ◽

B. P. Das

Keyword(s):

Dipole Moment ◽

Electric Dipole Moment ◽

Electric Dipole ◽

Time Reversal ◽

Enhancement Factor ◽

Coupled Cluster ◽

Time Reversal Symmetry

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A theoretical investigation of the silicon-carbon chain molecule SiC8

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.2000.214.6.797 ◽

2000 ◽

Vol 214 (6) ◽

Cited By ~ 9

Author(s):

Peter Botschwina ◽

B. Schulz ◽

Rainer Oswald ◽

H. Stoll

Keyword(s):

Theoretical Investigation ◽

Large Scale ◽

Carbon Chain ◽

Coupled Cluster ◽

Chain Molecule ◽

Cluster Calculations ◽

Silicon Carbon ◽

Coupled Cluster Calculations

Large-scale coupled cluster calculations have been carried out for linear SiC

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Permanent electric dipole moment of strontium monofluoride as a test of the accuracy of a relativistic coupled-cluster method

Physical Review A ◽

10.1103/physreva.90.052507 ◽

2014 ◽

Vol 90 (5) ◽

Cited By ~ 11

Author(s):

V. S. Prasannaa ◽

M. Abe ◽

B. P. Das

Keyword(s):

Dipole Moment ◽

Electric Dipole Moment ◽

Electric Dipole ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Permanent Electric Dipole Moment

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WITHDRAWN: The accurate transition dipole moment and line intensities of NO(X2Π) based on averaged quadratic coupled-cluster calculations

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2013.10.003 ◽

2013 ◽

Author(s):

Huajun Chen ◽

Xinlu Cheng ◽

Hao Liu ◽

Jie Wu ◽

Cuiming Tang

Keyword(s):

Dipole Moment ◽

Transition Dipole Moment ◽

Coupled Cluster ◽

Transition Dipole ◽

Line Intensities ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Application of the coupled-cluster approach to the electric dipole moment of atoms and molecules due to parity and time-reversal violation

Physical Review A ◽

10.1103/physreva.50.2096 ◽

1994 ◽

Vol 50 (3) ◽

pp. 2096-2107 ◽

Cited By ~ 7

Author(s):

Alok Shukla ◽

B. P. Das ◽

D. Mukherjee

Keyword(s):

Dipole Moment ◽

Electric Dipole Moment ◽

Electric Dipole ◽

Time Reversal ◽

Coupled Cluster ◽

Cluster Approach ◽

Atoms And Molecules

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Relativistic coupled-cluster study of diatomic metal-alkali-metal molecules for electron electric dipole moment searches

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/1361-6455/ab5255 ◽

2019 ◽

Vol 53 (1) ◽

pp. 015102

Author(s):

A Sunaga ◽

M Abe ◽

V S Prasannaa ◽

T Aoki ◽

M Hada

Keyword(s):

Dipole Moment ◽

Alkali Metal ◽

Electric Dipole Moment ◽

Electric Dipole ◽

Coupled Cluster ◽

Electron Electric Dipole Moment

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Quasi-relativistic coupled cluster calculations of electric dipole moments and dipole polarizabilities of GeO, SnO, and PbO

Journal of Computational Methods in Sciences and Engineering ◽

10.3233/jcm-2004-4414 ◽

2004 ◽

Vol 4 (4) ◽

pp. 753-764

Author(s):

Vladimír Kellö ◽

Andrej Antušek ◽

Miroslav Urban

Keyword(s):

Electric Dipole ◽

Dipole Moments ◽

Coupled Cluster ◽

Electric Dipole Moments ◽

Cluster Calculations ◽

Dipole Polarizabilities ◽

Coupled Cluster Calculations

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