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Items: 1 to 20 of 105

1.

The 1 3A' HCN and 1 3A' HCO+ vibrational frequencies and spectroscopic constants from quartic force fields.

Fortenberry RC, Huang X, Crawford TD, Lee TJ.

J Phys Chem A. 2013 Oct 3;117(39):9324-30. doi: 10.1021/jp309243s. Epub 2012 Nov 30.

PMID:
23121098
2.

Vibrational frequencies and spectroscopic constants for 1 3A' HNC and 1 3A' HOC+ from high-accuracy quartic force fields.

Fortenberry RC, Crawford TD, Lee TJ.

J Phys Chem A. 2013 Nov 7;117(44):11339-45. doi: 10.1021/jp408750h. Epub 2013 Oct 25.

PMID:
24102307
3.

Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: the radical and the anion.

Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ.

J Chem Phys. 2011 Dec 7;135(21):214303. doi: 10.1063/1.3663615.

PMID:
22149788
4.

Fundamental vibrational frequencies and spectroscopic constants of cis- and trans-HOCS, HSCO, and isotopologues via quartic force fields.

Fortenberry RC, Huang X, McCarthy MC, Crawford TD, Lee TJ.

J Phys Chem B. 2014 Jun 19;118(24):6498-510. doi: 10.1021/jp412362h. Epub 2014 Apr 3.

PMID:
24635494
5.

Protonated nitrous oxide, NNOH+: fundamental vibrational frequencies and spectroscopic constants from quartic force fields.

Huang X, Fortenberry RC, Lee TJ.

J Chem Phys. 2013 Aug 28;139(8):084313. doi: 10.1063/1.4819069.

PMID:
24007003
6.

Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+.

Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ.

J Chem Phys. 2012 Jun 21;136(23):234309. doi: 10.1063/1.4729309.

PMID:
22779595
7.

Fundamental vibrational frequencies and spectroscopic constants of HOCS+, HSCO+, and isotopologues via quartic force fields.

Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ.

J Phys Chem A. 2012 Sep 27;116(38):9582-90. Epub 2012 Sep 18.

PMID:
22950849
8.

The trans-HOCO radical: quartic force fields, vibrational frequencies, and spectroscopic constants.

Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ.

J Chem Phys. 2011 Oct 7;135(13):134301. doi: 10.1063/1.3643336.

PMID:
21992299
9.

Highly accurate quartic force fields, vibrational frequencies, and spectroscopic constants for cyclic and linear C3H3(+).

Huang X, Taylor PR, Lee TJ.

J Phys Chem A. 2011 May 19;115(19):5005-16. doi: 10.1021/jp2019704. Epub 2011 Apr 21.

PMID:
21510653
10.

Quartic force fields for excited electronic states: rovibronic reference data for the 1 (2)A' and 1 (2)A″ states of the isoformyl radical, HOC.

Morgan WJ, Fortenberry RC.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jan 25;135:965-72. doi: 10.1016/j.saa.2014.07.082. Epub 2014 Aug 8.

PMID:
25168234
12.

Theoretical Rovibronic Treatment of the X̃ (2)Σ(+) and à (2)Π States of C2H and the X̃ (1)Σ(+) State of C2H(-) from Quartic Force Fields.

Morgan WJ, Fortenberry RC.

J Phys Chem A. 2015 Jul 9;119(27):7013-25. doi: 10.1021/acs.jpca.5b03489. Epub 2015 Jun 29.

PMID:
26061535
13.

Accurate ab initio quartic force fields of cyclic and bent HC2N isomers.

Inostroza N, Huang X, Lee TJ.

J Chem Phys. 2011 Dec 28;135(24):244310. doi: 10.1063/1.3671389.

PMID:
22225159
14.

Dipole surface and infrared intensities for the cis- and trans-HOCO and DOCO radicals.

Huang X, Fortenberry RC, Wang Y, Francisco JS, Crawford TD, Bowman JM, Lee TJ.

J Phys Chem A. 2013 Aug 15;117(32):6932-9. doi: 10.1021/jp3102546. Epub 2012 Dec 10.

PMID:
23199284
15.

Quartic force field rovibrational analysis of protonated acetylene, C2H3(+), and its isotopologues.

Fortenberry RC, Huang X, Crawford TD, Lee TJ.

J Phys Chem A. 2014 Aug 28;118(34):7034-43. doi: 10.1021/jp506441g. Epub 2014 Aug 12.

PMID:
25076406
16.

Anharmonic force field and vibrational dynamics of CH2F2 up to 5000 cm(-1) studied by Fourier transform infrared spectroscopy and state-of-the-art ab initio calculations.

Tasinato N, Regini G, Stoppa P, Pietropolli Charmet A, Gambi A.

J Chem Phys. 2012 Jun 7;136(21):214302. doi: 10.1063/1.4720502.

PMID:
22697538
17.
18.

Quartic force field-derived vibrational frequencies and spectroscopic constants for the isomeric pair SNO and OSN and isotopologues.

Fortenberry RC, Francisco JS.

J Chem Phys. 2015 Aug 28;143(8):084308. doi: 10.1063/1.4929472.

PMID:
26328844
19.

Ab initio spectroscopic characterization of the HNNO and ONHN radicals.

Peterson KA, Francisco JS.

J Chem Phys. 2011 Feb 28;134(8):084308. doi: 10.1063/1.3556990.

PMID:
21361540
20.

Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods.

Kahn K, Kirtman B, Noga J, Ten-No S.

J Chem Phys. 2010 Aug 21;133(7):074106. doi: 10.1063/1.3464837.

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