Search results for: Peter Groner

Items from 1 to 20 out of 23 results

article

Molecular symmetry: Why permutation-inversion (PI) groups don’t render the point groups obsolete

Peter Groner

Journal of Molecular Spectroscopy > 2018 > 343 > C > 34-43

The analysis of spectra of molecules with internal large-amplitude motions (LAMs) requires molecular symmetry (MS) groups that are larger than and significantly different from the more familiar point groups. MS groups are described often by the permutation-inversion (PI) group method. It is shown that point groups still can and should play a significant role together with the PI groups for a class...

article

Microwave spectra for the three 13C1 isotopologues of propene and new rotational constants for propene and its 13C1 isotopologues

Norman C. Craig, Peter Groner, Andrew R. Conrad, Ranil Gurusinghe, more

Journal of Molecular Spectroscopy > 2016 > 328 > C > 1-6

New measurements of microwave lines (A and E) of propene and its three ¹³C₁ isotopologues have been made in the 10–22GHz region with FT accuracy. The revised lines for propene along with many hundreds from the literature were fitted with the ERHAM program for internal rotors to give improved rotational constants. The new constants are A₀=46280.2904(16), B₀=9305.24260(30), and C₀=8134.22685(28)MHz...

article

Analysis of the rotational spectrum of the ground and first torsional excited states of monodeuterated ethane, CH3CH2D

Adam M. Daly, Brian J. Drouin, Peter Groner, Shanshan Yu, more

Journal of Molecular Spectroscopy > 2015 > 307 > C > 27-32

The pure rotational spectrum of mono-deuterated ethane, CH₃CH₂D, has been measured up to 1600GHz and spectroscopic constants have been fit to 984 transitions in the ground state and 422 transitions in the first torsional excited state (ν₁₈). Analyses of the ground state data were performed with the programs SPFIT, ERHAM and XIAM and of the first torsional state with SPFIT and ERHAM to extract molecular...

article

Microwave, r0 structural parameters, conformational stability and vibrational assignment of cyclopropylcyanosilane

James R. Durig, Gamil A. Guirgis, Dattatray K. Sawant, Nathan A. Seifert, more

Chemical Physics > 2014 > 445 > Complete > 68-81

The FT-microwave spectrum (6000–19,800MHz) of cyclopropylcyanosilane, c-C ₃ H ₅ SiH ₂ CN has been recorded and 773 transitions for the ²⁸ Si, ²⁹ Si, ³⁰ Si, ¹³ C and ¹⁵ N isotopomers have been assigned for cis and gauche conformers. Infrared spectra (3200–220cm ⁻¹ ) of gas and Raman spectra (3200–40cm ⁻¹ ) of the liquid...

article

Effective rotational Hamiltonian for molecules with internal rotors: Principles, theory, applications and experiences

Peter Groner

Journal of Molecular Spectroscopy > 2012 > 278 > Complete > 52-67

The effective rotational Hamiltonian for molecules with one or two periodic large-amplitude motions has had considerable success in modeling rotational spectra over the past 15years. This article spells out the basic premises and summarizes the theory of this Hamiltonian which is implemented in the program code called ERHAM. The essential features of the code are described. The modular approach to...

article

Gas-Phase Raman Spectra and the Potential Energy Function for the Internal Rotation of 1,3-Butadiene and Its Isotopologues

Praveenkumar Boopalachandran, Norman Craig, Peter Groner, Jaan Laane

The Journal of Physical Chemistry A > 2011 > 115 > 32 > 8920 - 8927

article

C–H⋯O interaction and water tunneling in the CHClF2–H2O dimer

Brandon J. Bills, Lena F. Elmuti, Amelia J. Sanders, Amanda L. Steber, more

Journal of Molecular Spectroscopy > 2011 > 268 > 1-2 > 7-15

The rotational spectrum of the CHClF ₂ –H ₂ O weakly bound dimer has been measured using both chirped-pulse and resonant cavity Fourier-transform microwave spectroscopy in the 5–18GHz range. The structure of the complex has been determined by analysis of the moments of inertia of five isotopologues of the dimer. The primary interaction between the two monomers is a weak C–H⋯O contact...

article

Ab Initio Coupled Cluster Determination of the Equilibrium Structures of cis - and trans -1,2-Difluoroethylene and 1,1-Difluoroethylene

David Feller, Norman C. Craig, Peter Groner, Donald C. McKean

The Journal of Physical Chemistry A > 2011 > 115 > 1 > 94 - 98

article

Infrared Spectra of CF ₂ ═CHD and CF ₂ ═CD ₂ : Scaled Quantum-Chemical Force Fields and an Equilibrium Structure for 1,1-Difluoroethylene

Donald C. McKean, Mark M. Law, Peter Groner, Andrew R. Conrad, more

The Journal of Physical Chemistry A > 2010 > 114 > 34 > 9309 - 9318

article

Microwave Spectrum, r ₀ Structure, Dipole Moment, Barrier to Internal Rotation, and Ab Initio Calculations for Fluoromethylsilane

James R. Durig, Savitha S. Panikar, Peter Groner, Hossein Nanaie, more

The Journal of Physical Chemistry A > 2010 > 114 > 12 > 4131 - 4137

article

Microwave, Raman, and infrared spectra, r0 structural parameters, conformational stability, and vibrational assignment of cyanocyclohexane

James R. Durig, Rachel M. Ward, Andrew R. Conrad, Michael J. Tubergen, more

Journal of Molecular Structure > 2010 > 967 > 1-3 > 99-111

The FT-microwave spectrum of cyanocyclohexane, c-C ₆ H ₁₁ CN has been investigated from 11,000 to 21,000MHz and 99 transitions for the chair-equatorial conformer and 76 transitions for the chair-axial form have been observed and assigned from which the rotational constants and five centrifugal distortion constants have been obtained. By utilizing the six microwave rotational constants...

article

The r0 structural parameters, conformational stability, and vibrational assignment of equatorial and axial bromocyclobutane

James R. Durig, Joshua J. Klaassen, Arindam Ganguly, Todor Gounev, more

Journal of Molecular Structure > 2009 > 934 > 1-3 > 66-78

Variable temperature (−55 to −100°C) studies of the infrared spectra (3500–400cm ⁻¹ ) of bromocyclobutane, c-C ₄ H ₇ Br, dissolved in liquid xenon have been carried out as well as the infrared spectra of the gas and solid and Raman spectrum of the liquid. By utilizing eight pairs of conformers at ten different temperatures, the enthalpy difference between the more stable equatorial...

article

Rotational spectrum of acetone, CH3COCH3, in the ν17 torsional excited state

Peter Groner, Ivan R. Medvedev, Frank C. De Lucia, Brian J. Drouin

Journal of Molecular Spectroscopy > 2008 > 251 > 1-2 > 180-184

The rotational spectrum of acetone in its second torsional excited state (ν ₁₇ , 125cm ⁻¹ above the ground state) has been identified and assigned. The interaction between overall rotation and the internal rotation motions causes rotational transitions to split into four components, one for each torsional substate. The splittings in this torsional excited state are significantly larger...

article

Vibrational Spectroscopy of 1,1-Difluorocyclopropane- d ₀ , - d ₂ , and - d ₄ : The Equilibrium Structure of Difluorocyclopropane

Norman C. Craig, David Feller, Peter Groner, Hong Yuan Hsin, more

The Journal of Physical Chemistry A > 2007 > 111 > 13 > 2498 - 2506

article

Rotational spectrum of acetone, CH3COCH3, in the first torsional excited state

Peter Groner, Eric Herbst, Frank C. De Lucia, Brian J. Drouin, more

Journal of Molecular Structure > 2006 > 795 > 1-3 > 173-178

The rotational spectrum of acetone in its first torsional excited state (80cm ⁻¹ above the ground state) has been identified and assigned. The vibrational levels of acetone are split into four torsional substates because of the interaction between overall rotation and the internal rotation motions of the two methyl groups, which results in torsional splittings of the rotational transitions...

article

Equilibrium Structures for Butadiene and Ethylene: Compelling Evidence for Π-Electron Delocalization in Butadiene

Norman C. Craig, Peter Groner, Donald C. McKean

The Journal of Physical Chemistry A > 2006 > 110 > 23 > 7461 - 7469

article

Microwave spectra of mono-13C substituted acetone, (CH3)2CO

F.J. Lovas, Peter Groner

Journal of Molecular Spectroscopy > 2006 > 236 > 2 > 173-177

The microwave spectra of the two mono- ¹³ C isotopic forms of acetone are reported for the first time. Measurements were carried out from 11 to 25GHz with a pulsed-beam Fourier-transform microwave spectrometer. Because overall rotation interacts with the internal rotations of the methyl groups, the spectra were analyzed with an effective rotational Hamiltonian for molecules with two periodic...

article

Equilibrium structure of gas phase o-benzyne

Peter Groner, Stephen G. Kukolich

Journal of Molecular Structure > 2006 > 780-781 > Complete > 178-181

An equilibrium structure has been derived for o-benzyne from experimental rotational constants of seven isotopomers and vibration–rotation constants calculated from MP2 (full)/6-31G(d) quadratic and cubic force fields. In the case of benzene, this method yields results that are in excellent agreement with those obtained from high quality ab initio force fields. The ab initio-calculated vibrational...

article

Raman, infrared and far infrared spectra, ab initio calculations, r0 structural parameters, and internal rotation of 3-methyl-1-butyne

Gamil A. Guirgis, Stephen Bell, Chao Zheng, Peter Groner, more

Journal of Molecular Structure > 2005 > 733 > 1-3 > 167-179

The Raman (3500–20cm ⁻¹ ) spectra of the gas and liquid and the infrared (3500–60cm ⁻¹ ) spectra of the gas and solid of 3-methyl-1-butyne, HCCCH(CH ₃ ) ₂ , have been recorded. Ab initio calculations of energies, geometrical structures, vibrational frequencies, infrared intensities, Raman activities and the potential energy function for the methyl torsions have been...

article

Microwave structural studies of organoselenium compounds 1. Microwave spectra, molecular structure, and methyl barrier to internal rotation of dimethyl diselenide

Peter Groner, Charles W. Gillies, Jennifer Z. Gillies, Ying Zhang, more

Journal of Molecular Spectroscopy > 2004 > 226 > 2 > 169-181

The rotational spectra of nine isotopomers of dimethyl diselenide, CH ₃ SeSeCH ₃ , have been measured with a molecular-beam Fourier transform microwave spectrometer. The spectra were complex due to the presence of many isotopomers in natural abundance and the splitting caused by the interactions with two methyl internal rotors. The spectra were assigned and fit to experimental precision...

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Keywords

INTERNAL ROTATION (5)
AB INITIO CALCULATIONS (4)
CONFORMATIONAL STABILITY (3)
ROTATIONAL SPECTROSCOPY (3)
ACETONE (2)
R0 PARAMETERS (2)
RAMAN AND INFRARED SPECTRA (2)
ROTATIONAL CONSTANTS (2)
ROTATIONAL SPECTRUM (2)
STRUCTURAL PARAMETERS (2)
STRUCTURE (2)
TORSIONAL EXCITED STATE (2)
R S STRUCTURE (1)
13C ISOTOPOLOGUES OF PROPENE (1)
3-METHYL-1-BUTYNE (1)
ACETONE ISOTOPIC SPECIES (1)
APPLICATION OF ERHAM FOR INTERNAL ROTORS (1)
BENZYNE (1)
BROMOCYCLOBUTANE (1)
COUPLED METHYL ROTORS (1)
CYANOCYCLOHEXANE (1)
CYCLOPROPYLCYANOSILANE (1)
DEUTEROETHANE (1)
DIMETHYL DISELENIDE (1)
EFFECTIVE HAMILTONIAN (1)
EQUILIBRIUM STRUCTURE (1)
FOURIER TRANSFORM MICROWAVE SPECTROSCOPY (1)
FREON-22 (1)
FT-MICROWAVE SPECTRUM (1)
INFRARED SPECTRUM (1)
LARGE-AMPLITUDE MOTION (1)
MICROWAVE (1)
MICROWAVE SPECTRA (1)
MICROWAVE SPECTROSCOPY (1)
MICROWAVE SPECTRUM (1)
POTENTIAL BARRIER (1)
PROPENE (1)
R0 STRUCTURAL PARAMETERS (1)
RADIO ASTRONOMY (1)
SUBMILLIMETER (1)
TORSIONAL BARRIER (1)
VIBRATIONAL ASSIGNMENTS (1)
VIBRATIONAL AVERAGING (1)
WATER INTERNAL ROTATION (1)
XENON SOLUTIONS (1)
more

Data set

Elsevier (16)
ACS (7)

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Search results for: Peter Groner

Molecular symmetry: Why permutation-inversion (PI) groups don’t render the point groups obsolete

Microwave spectra for the three 13C1 isotopologues of propene and new rotational constants for propene and its 13C1 isotopologues

Analysis of the rotational spectrum of the ground and first torsional excited states of monodeuterated ethane, CH3CH2D

Microwave, r0 structural parameters, conformational stability and vibrational assignment of cyclopropylcyanosilane

Effective rotational Hamiltonian for molecules with internal rotors: Principles, theory, applications and experiences

Gas-Phase Raman Spectra and the Potential Energy Function for the Internal Rotation of 1,3-Butadiene and Its Isotopologues

C–H⋯O interaction and water tunneling in the CHClF2–H2O dimer

Ab Initio Coupled Cluster Determination of the Equilibrium Structures of cis - and trans -1,2-Difluoroethylene and 1,1-Difluoroethylene

Infrared Spectra of CF ₂ ═CHD and CF ₂ ═CD ₂ : Scaled Quantum-Chemical Force Fields and an Equilibrium Structure for 1,1-Difluoroethylene

Microwave Spectrum, r ₀ Structure, Dipole Moment, Barrier to Internal Rotation, and Ab Initio Calculations for Fluoromethylsilane

Microwave, Raman, and infrared spectra, r0 structural parameters, conformational stability, and vibrational assignment of cyanocyclohexane

The r0 structural parameters, conformational stability, and vibrational assignment of equatorial and axial bromocyclobutane

Rotational spectrum of acetone, CH3COCH3, in the ν17 torsional excited state

Vibrational Spectroscopy of 1,1-Difluorocyclopropane- d ₀ , - d ₂ , and - d ₄ : The Equilibrium Structure of Difluorocyclopropane

Rotational spectrum of acetone, CH3COCH3, in the first torsional excited state

Equilibrium Structures for Butadiene and Ethylene: Compelling Evidence for Π-Electron Delocalization in Butadiene

Microwave spectra of mono-13C substituted acetone, (CH3)2CO

Equilibrium structure of gas phase o-benzyne

Raman, infrared and far infrared spectra, ab initio calculations, r0 structural parameters, and internal rotation of 3-methyl-1-butyne

Microwave structural studies of organoselenium compounds 1. Microwave spectra, molecular structure, and methyl barrier to internal rotation of dimethyl diselenide

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