Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Rotamers of Methanediol: Composite Ab Initio Predictions of Structures, Frequencies, and Rovibrational Constants

Journal Article · · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
 [1];  [2]
  1. Department of Chemistry, University of Florida, Gainesville, Florida32611, United States; OSTI
  2. Department of Chemistry, University of Florida, Gainesville, Florida32611, United States

Not provided.

Research Organization:
Univ. of Texas, Austin, TX (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
FG02-07ER15884
OSTI ID:
2419179
Journal Information:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 4 Vol. 127; ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (100)

On equilibrium structures of the water molecule journal June 2005
Coupled-cluster techniques for computational chemistry: The CFOUR program package journal June 2020
Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited journal December 2002
Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers journal June 2004
Theoretical Examination of O( 1 D) Insertion Reactions to Form Methanediol, Methoxymethanol, and Aminomethanol journal May 2013
Determination of the Eckart molecule-fixed frame by use of the apparatus of quaternion algebra journal April 2014
Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H 2 →H 2 +H reaction journal May 1994
Elaborated thermochemical treatment of HF, CO, N 2 , and H 2 O: Insight into HEAT and its extensions journal November 2021
Calculated sextic centrifugal distortion constants of polyatomic molecules journal April 1976
Vibrational Spectroscopy of Nitroalkane Chains Using Electron Autodetachment and Ar Predissociation journal August 2008
Computational Prediction of the Spectroscopic Parameters of Methanediol, an Elusive Molecule for Interstellar Detection journal March 2014
Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories journal September 1994
Ab initiomolecular dynamics study of aqueous formaldehyde and methanediol journal September 2007
Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides journal August 1993
The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH 2 and other molecular effects journal April 1986
Dehydration of Methanediol in Aqueous Solution: An ONIOM(QM/MM) Study journal August 2016
Ab Initio Coupled Cluster Determination of the Equilibrium Structures of cis - and trans -1,2-Difluoroethylene and 1,1-Difluoroethylene journal December 2010
CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule journal November 2006
Benchmark calculations with correlated molecular wave functions. I. Multireference configuration interaction calculations for the second row diatomic hydrides journal August 1993
Second-order perturbation theory corrections to effective Fermi resonance coupling constants journal September 1993
First-Principle Calculation of Reduced Masses in Vibrational Analysis Using Generalized Internal Coordinates:  Some Crucial Aspects and Examples journal May 2007
Complex Chemistry in Star‐forming Regions: An Expanded Gas‐Grain Warm‐up Chemical Model journal July 2008
Ab Initio Structures for 90°-Twisted s-trans -1,3-Butadiene and Cyclooctatetraene:  The Naked sp 2 −sp 2 Bond journal February 2008
A matrix-isolation infrared spectroscopic study of the reactions of methane and methanol with ozone journal March 1994
W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions journal October 2006
How to VPT2: Accurate and Intuitive Simulations of CH Stretching Infrared Spectra Using VPT2+K with Large Effective Hamiltonian Resonance Treatments journal January 2021
Ab initio studies of the structures and energies of methanediol and 1,1-ethenediol journal June 1986
Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theory journal August 1999
General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms journal April 1987
A fifth-order perturbation comparison of electron correlation theories journal May 1989
Rotamers of Isoprene: Infrared Spectroscopy in Helium Droplets and Ab Initio Thermochemistry journal December 2017
A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures journal November 2008
Experimental, semi-experimental and ab initio equilibrium structures journal December 2007
Theoretical Study of Decomposition of Methanediol in Aqueous Solution journal May 2015
Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory journal July 2006
Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian journal June 2011
The trans -HOCO radical: Quartic force fields, vibrational frequencies, and spectroscopic constants journal October 2011
Benchmark calculations with correlated molecular wave functions. V. The determination of accurate ab initio intermolecular potentials for He 2 , Ne 2 , and Ar 2 journal February 1994
Periodic potential energy functions with sine and cosine terms journal April 1977
A procedure for computing accurate ab initio quartic force fields: Application to HO2+ and H2O journal July 2008
Role of Torsion-Vibration Coupling in the Overtone Spectrum and Vibrationally Mediated Photochemistry of CH 3 OOH and HOOH journal November 2017
Why CCSD(T) works: a different perspective journal December 1997
Benchmark calculations with correlated molecular wave functions. III. Configuration interaction calculations on first row homonuclear diatomics journal December 1993
High Level ab Initio Energies and Structures for the Rotamers of 1,3-Butadiene journal February 2009
Coupled-cluster methods including noniterative corrections for quadruple excitations journal August 2005
Reinterpreting the infrared spectrum of H + HCN: Methylene amidogen radical and its coproducts journal January 2018
Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies journal April 2012
Proton and carbon-13 nuclear magnetic resonance spectrometry of formaldehyde in water journal March 1983
Molecular equilibrium geometries based on coupled-cluster calculations including quadruple excitations journal August 2005
Theoretical studies of vibrationally excited polyatomic molecules using canonical Van Vleck perturbation theory journal April 1988
Vibration–Rotation Structure in Asymmetric- and Symmetric-Top Molecules book January 1972
A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods journal February 1992
Gas Phase Hydrolysis of Formaldehyde To Form Methanediol: Impact of Formic Acid Catalysis journal April 2013
Ubiquitous atmospheric production of organic acids mediated by cloud droplets journal May 2021
Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case journal October 2008
Periodic potential functions for pseudorotation and internal rotation journal June 1972
Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine journal January 2013
A refined estimate of the bond length of methane journal October 1999
The geometry, vibrational frequencies, and total atomization energy of ethylene. A calibration study journal January 1996
Importance of Angular Correlations between Atomic Electrons journal May 1962
Computational challenges in Astrochemistry journal November 2017
The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene journal December 2015
Rapid preparation of gaseous methanediol (CH2(OH)2) journal January 2022
Sextic centrifugal distortion constants of polyatomic molecules journal November 1976
Synthesis of methanediol [CH 2 (OH) 2 ]: The simplest geminal diol journal December 2021
Adiabatic approximations to internal rotation journal June 2006
Highly-accurate quartic force fields for the prediction of anharmonic rotational constants and fundamental vibrational frequencies journal March 2021
VPT2+K spectroscopic constants and matrix elements of the transformed vibrational Hamiltonian of a polyatomic molecule with resonances using Van Vleck perturbation theory journal June 2013
Theoretical investigation of the infrared spectrum of small polyynes journal January 2018
The Molecular Structure of gauche ‐1,3‐Butadiene: Experimental Establishment of Non‐planarity journal January 2018
Accurate multireference configuration interaction calculations on the lowest 1 Σ + and 3 Π electronic states of C 2 , CN + , BN, and BO + journal January 1995
Ab initio total atomization energies of small molecules — towards the basis set limit journal September 1996
An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian journal February 1994
Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species journal August 2017
Ab initio effective rotational and rovibrational Hamiltonians for non-rigid systems via curvilinear second order vibrational Møller–Plesset perturbation theory journal November 2016
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges journal January 2012
Accurate modeling of intermolecular forces: a systematic Møller-Plesset study of the argon dimer using correlation consistent basis sets journal March 1993
Perturbative calculations of vibrational (J=0) energy levels of linear molecules in normal coordinate representations journal September 1991
Molecular structure determination: Equilibrium structure of pyrimidine ( m -C 4 H 4 N 2 ) from rotational spectroscopy ( r e SE ) and high-level ab initio calculation ( r e ) agree within the uncertainty of experimental measurement journal March 2020
HEAT: High accuracy extrapolated ab initio thermochemistry journal December 2004
General Internal Motion of Molecules, Classical and Quantum‐Mechanical Hamiltonian journal August 1968
In pursuit of the ab initio limit for conformational energy prototypes journal June 1998
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon journal September 1995
The hydroxyl groups internal rotations in a methanediol molecule journal June 2019
Anharmonic vibrational properties of CH 2 F 2 : A comparison of theory and experiment journal December 1991
Probing the limits of accuracy in electronic structure calculations: Is theory capable of results uniformly better than “chemical accuracy”? journal March 2007
General formulation of the vibrational kinetic energy operator in internal bond-angle coordinates journal October 1999
Accurate ab initio quartic force field for trans-HNNH and treatment of resonance polyads journal July 1997
Barriers to internal rotation and tunnelling splittings of the torsional states in the HO(CH2)OH, DO(CH2)OH and DO(CH2)OD molecules journal March 2020
Extrapolation to the Complete Basis Set Limit of Structural Parameters: Comparison of Different Approaches journal October 2009
Rotational spectroscopy and equilibrium structures of S3 and S4 journal August 2005
Rotation–vibration interactions in highly excited states of SO 2 and H 2 CO journal November 1991
Calculation of fundamental frequencies for small polyatomic molecules: a comparison between correlation consistent and atomic natural orbital basis sets journal May 2013
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
The prediction of spectroscopic properties from quartic correlated force fields: HCCF, HFCO, SiH + 3 journal October 1990
High-Accuracy ab Initio Rotation-Vibration Transitions for Water journal January 2003
The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms journal May 2008
Theory of Centrifugal Distortion Constants of Polyatomic Rotor Molecules journal July 1953
Gaseous infrared spectra of the simplest geminal diol CH2(OH)2 and the isotopic analogues in the hydration of formaldehyde journal January 2021
The anharmonic force field of ethylene, C 2 H 4 , by means of accurate ab initio calculations journal August 1995

Similar Records

The ethyl radical in superfluid helium nanodroplets: Rovibrational spectroscopy and ab initio computations
Journal Article · 2013 · Journal of Chemical Physics · OSTI ID:1409046

An ab Initio Exploration of the Bergman Cyclization
Journal Article · 2017 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1539159

Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon
Journal Article · 2016 · Physical Review B · OSTI ID:1332455

Related Subjects