+ Site Statistics
+ Search Articles
+ PDF Full Text Service
How our service works
Request PDF Full Text
+ Follow Us
Follow on Facebook
Follow on Twitter
Follow on LinkedIn
+ Subscribe to Site Feeds
Most Shared
PDF Full Text
+ Translate
+ Recently Requested

Molecular structure and infrared spectra of 3,4-dihydroxy-3-cyclobutene-1,2-dione; experimental matrix isolation and theoretical Hartree-Fock and post Hartree-Fock study



Molecular structure and infrared spectra of 3,4-dihydroxy-3-cyclobutene-1,2-dione; experimental matrix isolation and theoretical Hartree-Fock and post Hartree-Fock study



Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 53(7): 959-968




Please choose payment method:






(PDF emailed within 0-6 h: $19.90)

Accession: 062632118

Download citation: RISBibTeXText

DOI: 10.1016/s1386-1425(97)00030-9


Related references

Molecular structure and infrared spectra of 2-hydroxyl-1,4-naphthoquinone; experimental matrix isolation and theoretical Hartree-Fock and post Hartree-Fock study. Spectrochimica Acta Part A Molecular & Biomolecular Spectroscopy 54(8): 1091-1103, 1998

Vibrational frequencies and structure of 2-thiouracil by Hartree-Fock, post-Hartree-Fock and density functional methods. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 59(11): 2473-2486, 2003

Hartree Fock and post Hartree Fock studies on cis trans equilibrium of fluoroformyl hypofluorite FC O OF reliability of predicted thermodynamic properties and molecular structures. Molecular Physics 89(5): 1445-1454, 1996

Molecular structure and vibrational infrared spectra of formaldehyde, selenoformaldehyde and their dihalogenoderivatives by ab initio post-Hartree-Fock calculation. Molecular Physics 81(1): 119-131, 1994

The nature of the stability of Watson-Crick nucleic acids base pairs Ab initio hartree-fock and post-hartree-fock theory studies. Journal Of Biomolecular Structure & Dynamics. 20(6): 937-938, E, 2003

Molecular structure and infrared spectra of furan, thiophene, selenophene and their 2,5-N and 3,4-N derivatives: density functional theory and conventional post-Hartree-Fock MP2 studies. Journal of Molecular Structure 436-437: 451-480, 1997

An experimental and theoretical study of molecular structure and vibrational spectra of pentafluorophenylboronic acid molecule by density functional theory and ab initio Hartree Fock calculations. Journal of Molecular Structure 874(1-3): 159-169, 2008

Molecular structure and IR spectra of bromomethanes by DFT and post-Hartree-Fock MP2 and CCSD(T) calculations. Molecular Physics 98(6): 371-386, 2000

The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme. Journal of Chemical Physics 131(21): 214704, 2009

Calculated gas-phase infrared spectra of 2,2,5,5,8,8-hexamethylhexahydroimidazo [1,2-a]-pyrazine-3,6-dione: relative performance of Hartree-Fock and hybrid density functional theory methods. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 57(6): 1271-1282, 2001

Non-linearity of the Hartree-Fock equations. Multiple Hartree-Fock solutions. Journal of Molecular Modeling 23(10): 291, 2017

Hartree-Fock and Roothaan-Hartree-Fock energies for the ground states of He through Xe. Physical Review. A, Atomic, Molecular, and Optical Physics 46(7): 3691-3696, 1992

Density-functional theory-based chemical reactivity indices in the Hartree-Fock method. I. Unrestricted Hartree-Fock method for a noninteger number of electrons. Journal of Chemical Physics 123(12): 124102, 2006

Large scale Hartree-Fock calculations with conventional SCF algorithm. Influence of integral and index compression on Fock matrix construction. Russian Journal of Physical Chemistry A, Focus on Chemistry 84(5): 812-819, 2010

Molecular structure and vibrational spectra of 4-nitrobenzylchloride by ab initio Hartree-Fock and density functional methods. Molecular Simulation 34(6): 619-630, 2008