Intermolecular Potentials of the Silane Dimer Calculated with Hartree−Fock Theory, Møller−Plesset Perturbation Theory, and Density Functional Theory

Ching-Cheng Pai; Arvin Huang-Te Li; Sheng D. Chao

doi:10.1021/jp0752973

Intermolecular Potentials of the Silane Dimer Calculated with Hartree−Fock Theory, Møller−Plesset Perturbation Theory, and Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp0752973 ◽

2007 ◽

Vol 111 (46) ◽

pp. 11922-11929 ◽

Cited By ~ 10

Author(s):

Ching-Cheng Pai ◽

Arvin Huang-Te Li ◽

Sheng D. Chao

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Intermolecular Potentials ◽

Functional Theory ◽

Hartree Fock ◽

Moller Plesset ◽

Plesset Perturbation Theory

Intermolecular potentials of the methane dimer calculated with Møller-Plesset perturbation theory and density functional theory

The Journal of Chemical Physics ◽

10.1063/1.2345198 ◽

2006 ◽

Vol 125 (9) ◽

pp. 094312 ◽

Cited By ~ 31

Author(s):

Arvin Huang-Te Li ◽

Sheng D. Chao

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Intermolecular Potentials ◽

Functional Theory ◽

Moller Plesset ◽

Plesset Perturbation Theory

Many-Body and Pseudo Møller-Plesset Perturbation Theory within Quantal Density Functional Theory

Quantal Density Functional Theory II ◽

10.1007/978-3-540-92229-2_18 ◽

2009 ◽

pp. 355-371

Author(s):

Viraht Sahni

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Many Body ◽

Functional Theory ◽

Quantal Density Functional Theory ◽

Moller Plesset ◽

Plesset Perturbation Theory

Theoretical investigation of cyromazine tautomerism using density functional theory and Møller–Plesset perturbation theory methods

Molecular Simulation ◽

10.1080/08927022.2018.1506117 ◽

2018 ◽

Vol 44 (16) ◽

pp. 1344-1352

Author(s):

Yi-Shu Tu ◽

Yufeng J. Tseng ◽

Michael Appell

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Theoretical Investigation ◽

Density Functional ◽

Functional Theory ◽

Moller Plesset ◽

Plesset Perturbation Theory

Microsolvation of the formic acid dimer — (HCOOH)2(H2O)n clusters with n = 1, . . ., 5

Canadian Journal of Chemistry ◽

10.1139/v10-024 ◽

2010 ◽

Vol 88 (8) ◽

pp. 736-743 ◽

Cited By ~ 8

Author(s):

Cara M. Nordstrom ◽

Alaina J. McGrath ◽

Ajit J. Thakkar

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Hydrogen Bonds ◽

Formic Acid ◽

Density Functional ◽

Water Molecules ◽

Spin Component ◽

Functional Theory ◽

Moller Plesset ◽

Plesset Perturbation Theory

Density functional theory and spin-component-scaled Møller–Plesset perturbation theory calculations are used to examine the microsolvation of the formic acid dimer. The lowest energy structures with n water molecules consist of a n-water cluster, not necessarily of lowest energy, with two formic acid molecules attached to its surface by hydrogen bonds. The total number of hydrogen bonds does not correlate directly with relative stability.

Structural properties of doped polyacetylene chains: a comparative theoretical investigation using Hartree–Fock, Møller–Plesset second-order perturbation theory, and density functional theory approaches

Physical Chemistry Chemical Physics ◽

10.1039/b402635g ◽

2004 ◽

Vol 6 (12) ◽

pp. 3167-3174 ◽

Cited By ~ 23

Author(s):

Benoît Champagne ◽

Milena Spassova

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Structural Properties ◽

Theoretical Investigation ◽

Density Functional ◽

Order Perturbation ◽

Functional Theory ◽

Hartree Fock ◽

Moller Plesset ◽

Second Order Perturbation Theory

Assessment of Multicoefficient Correlation Methods, Second-Order Møller−Plesset Perturbation Theory, and Density Functional Theory for H3O+(H2O)n(n= 1−5) and OH-(H2O)n(n= 1−4)

The Journal of Physical Chemistry B ◽

10.1021/jp075823q ◽

2008 ◽

Vol 112 (8) ◽

pp. 2372-2381 ◽

Cited By ~ 22

Author(s):

Erin E. Dahlke ◽

Michelle A. Orthmeyer ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Second Order ◽

Functional Theory ◽

Correlation Methods ◽

Moller Plesset ◽

Plesset Perturbation Theory

Amine-Catalyzed B−O−C Bond Formation: Mechanistic Insights from Density Functional Theory and Second-Order Møller−Plesset Perturbation Theory

Organometallics ◽

10.1021/om0509239 ◽

2006 ◽

Vol 25 (10) ◽

pp. 2427-2436

Author(s):

Krishna L. Bhat ◽

Jack H. Lai ◽

George D. Markham ◽

Anthony M. DiJulio ◽

Charles W. Bock

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Bond Formation ◽

Second Order ◽

Functional Theory ◽

Moller Plesset ◽

Plesset Perturbation Theory

Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density-Functional Theory (DFT) and ab Initio Second Order Møller−Plesset Perturbation Theory (MP2) Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp003098c ◽

2001 ◽

Vol 105 (22) ◽

pp. 5431-5437 ◽

Cited By ~ 30

Author(s):

Tong Liu ◽

Jiande Gu ◽

Xiao-Jian Tan ◽

Wei-Liang Zhu ◽

Xiao-Min Luo ◽

...

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Ab Initio ◽

Density Functional ◽

Second Order ◽

Functional Theory ◽

Moller Plesset ◽

Theoretical Insight ◽

Insight Into ◽

Plesset Perturbation Theory

Violations of N-representability from spin-unrestricted orbitals in Møller–Plesset perturbation theory and related double-hybrid density functional theory

Molecular Physics ◽

10.1080/00268970902835637 ◽

2009 ◽

Vol 107 (8-12) ◽

pp. 1223-1232 ◽

Cited By ~ 50

Author(s):

Westin Kurlancheek ◽

Martin Head-Gordon

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Moller Plesset ◽

Hybrid Density Functional ◽

Plesset Perturbation Theory

Cis/Trans Energetics in Epoxide, Thiirane, Aziridine and Phosphirane Containing Cyclopentanols: Effects of Intramolecular OH⋯O, S, N and P Contacts

Molecules ◽

10.3390/molecules24142523 ◽

2019 ◽

Vol 24 (14) ◽

pp. 2523 ◽

Cited By ~ 1

Author(s):

Ben E. Smith ◽

Jeremy M. Carr ◽

Gregory S. Tschumper

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Vibrational Frequency ◽

Density Functional ◽

Computational Analysis ◽

Intramolecular Interactions ◽

Coupled Cluster ◽

Functional Theory ◽

Moller Plesset ◽

Plesset Perturbation Theory

A recent computational analysis of the stabilizing intramolecular OH⋯O contact in 1,2-dialkyl-2,3-epoxycyclopentanol diastereomers has been extended to thiiriane, aziridine and phosphirane analogues. Density functional theory (DFT), second-order Møller-Plesset perturbation theory (MP2) and CCSD(T) coupled-cluster computations with simple methyl and ethyl substituents indicate that electronic energies of the c i s isomers are lowered by roughly 3 to 4 kcal mol−1 when the OH group of these cyclopentanol systems forms an intramolecular contact with the O, S, N or P atom on the adjacent carbon. The results also suggest that S and P can participate in these stabilizing intramolecular interactions as effectively as O and N in constrained molecular environments. The stabilizing intramolecular OH⋯O, OH⋯S, OH⋯N and OH⋯P contacts also increase the covalent OH bond length and significantly decrease the OH stretching vibrational frequency in every system with shifts typically on the order of −41 cm−1.