Vibrational Frequencies and Spectroscopic Constants for 13A′ HNC and 13A′ HOC+from High-Accuracy Quartic Force Fields

Ryan C. Fortenberry; T. Daniel Crawford; Timothy J. Lee

doi:10.1021/jp408750h

Vibrational Frequencies and Spectroscopic Constants for 13A′ HNC and 13A′ HOC+from High-Accuracy Quartic Force Fields

The Journal of Physical Chemistry A ◽

10.1021/jp408750h ◽

2013 ◽

Vol 117 (44) ◽

pp. 11339-11345 ◽

Cited By ~ 10

Author(s):

Ryan C. Fortenberry ◽

T. Daniel Crawford ◽

Timothy J. Lee

Keyword(s):

Force Fields ◽

High Accuracy ◽

Vibrational Frequencies ◽

Spectroscopic Constants

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

The Journal of Chemical Physics ◽

10.1063/1.4819069 ◽

2013 ◽

Vol 139 (8) ◽

pp. 084313 ◽

Cited By ~ 68

Author(s):

Xinchuan Huang ◽

Ryan C. Fortenberry ◽

Timothy J. Lee

Keyword(s):

Nitrous Oxide ◽

Force Fields ◽

Vibrational Frequencies ◽

Spectroscopic Constants

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Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: Application to H2O, N2H+, NO2+, and C2H2

The Journal of Chemical Physics ◽

10.1063/1.3506341 ◽

2010 ◽

Vol 133 (24) ◽

pp. 244108 ◽

Cited By ~ 36

Author(s):

Xinchuan Huang ◽

Edward F. Valeev ◽

Timothy J. Lee

Keyword(s):

Force Fields ◽

Vibrational Frequencies ◽

Basis Set ◽

Spectroscopic Constants ◽

Explicitly Correlated ◽

Explicitly Correlated Methods ◽

Basis Set Extrapolation

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Fundamental Vibrational Frequencies and Spectroscopic Constants of HOCS+, HSCO+, and Isotopologues via Quartic Force Fields

The Journal of Physical Chemistry A ◽

10.1021/jp3073206 ◽

2012 ◽

Vol 116 (38) ◽

pp. 9582-9590 ◽

Cited By ~ 57

Author(s):

Ryan C. Fortenberry ◽

Xinchuan Huang ◽

Joseph S. Francisco ◽

T. Daniel Crawford ◽

Timothy J. Lee

Keyword(s):

Force Fields ◽

Vibrational Frequencies ◽

Spectroscopic Constants

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SPECTROSCOPIC CONSTANTS AND VIBRATIONAL FREQUENCIES FOR l -C 3 H + AND ISOTOPOLOGUES FROM HIGHLY ACCURATE QUARTIC FORCE FIELDS: THE DETECTION OF l -C 3 H + IN THE HORSEHEAD NEBULA PDR QUESTIONED

The Astrophysical Journal ◽

10.1088/2041-8205/768/2/l25 ◽

2013 ◽

Vol 768 (2) ◽

pp. L25 ◽

Cited By ~ 46

Author(s):

Xinchuan Huang ◽

Ryan C. Fortenberry ◽

Timothy J. Lee

Keyword(s):

Force Fields ◽

Vibrational Frequencies ◽

Spectroscopic Constants

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

The Journal of Chemical Physics ◽

10.1063/1.3663615 ◽

2011 ◽

Vol 135 (21) ◽

pp. 214303 ◽

Cited By ~ 60

Author(s):

Ryan C. Fortenberry ◽

Xinchuan Huang ◽

Joseph S. Francisco ◽

T. Daniel Crawford ◽

Timothy J. Lee

Keyword(s):

Force Fields ◽

Vibrational Frequencies ◽

Spectroscopic Constants

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Fundamental Vibrational Frequencies and Spectroscopic Constants of cis- and trans-HOCS, HSCO, and Isotopologues via Quartic Force Fields

The Journal of Physical Chemistry B ◽

10.1021/jp412362h ◽

2014 ◽

Vol 118 (24) ◽

pp. 6498-6510 ◽

Cited By ~ 15

Author(s):

Ryan C. Fortenberry ◽

Xinchuan Huang ◽

Michael C. McCarthy ◽

T. Daniel Crawford ◽

Timothy J. Lee

Keyword(s):

Force Fields ◽

Vibrational Frequencies ◽

Spectroscopic Constants ◽

Cis And Trans

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HIGH-ACCURACY QUARTIC FORCE FIELD CALCULATIONS FOR THE SPECTROSCOPIC CONSTANTS AND VIBRATIONAL FREQUENCIES OF 11A′l-C3H–: A POSSIBLE LINK TO LINES OBSERVED IN THE HORSEHEAD NEBULA PHOTODISSOCIATION REGION

The Astrophysical Journal ◽

10.1088/0004-637x/772/1/39 ◽

2013 ◽

Vol 772 (1) ◽

pp. 39 ◽

Cited By ~ 54

Author(s):

Ryan C. Fortenberry ◽

Xinchuan Huang ◽

T. Daniel Crawford ◽

Timothy J. Lee

Keyword(s):

Force Field ◽

High Accuracy ◽

Vibrational Frequencies ◽

Spectroscopic Constants ◽

Force Field Calculations ◽

Photodissociation Region

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

The Journal of Chemical Physics ◽

10.1063/1.3643336 ◽

2011 ◽

Vol 135 (13) ◽

pp. 134301 ◽

Cited By ~ 93

Author(s):

Ryan C. Fortenberry ◽

Xinchuan Huang ◽

Joseph S. Francisco ◽

T. Daniel Crawford ◽

Timothy J. Lee

Keyword(s):

Force Fields ◽

Vibrational Frequencies ◽

Spectroscopic Constants

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Highly Accurate Quartic Force Fields, Vibrational Frequencies, and Spectroscopic Constants for Cyclic and Linear C3H3+

The Journal of Physical Chemistry A ◽

10.1021/jp2019704 ◽

2011 ◽

Vol 115 (19) ◽

pp. 5005-5016 ◽

Cited By ~ 112

Author(s):

Xinchuan Huang ◽

Peter R. Taylor ◽

Timothy J. Lee

Keyword(s):

Force Fields ◽

Vibrational Frequencies ◽

Spectroscopic Constants

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The 1 3A′ HCN and 1 3A′ HCO+ Vibrational Frequencies and Spectroscopic Constants from Quartic Force Fields

The Journal of Physical Chemistry A ◽

10.1021/jp309243s ◽

2012 ◽

Vol 117 (39) ◽

pp. 9324-9330 ◽

Cited By ~ 16

Author(s):

Ryan C. Fortenberry ◽

Xinchuan Huang ◽

T. Daniel Crawford ◽

Timothy J. Lee

Keyword(s):

Force Fields ◽

Vibrational Frequencies ◽

Spectroscopic Constants

Download Full-text