Interaction of the water dimer with π-systems: A theoretical investigation of structures, energies, and vibrational frequencies

P. Tarakeshwar; Kwang S. Kim; B. Brutschy

doi:10.1063/1.480774

Interaction of the water dimer with π-systems: A theoretical investigation of structures, energies, and vibrational frequencies

The Journal of Chemical Physics ◽

10.1063/1.480774 ◽

2000 ◽

Vol 112 (4) ◽

pp. 1769-1781 ◽

Cited By ~ 39

Author(s):

P. Tarakeshwar ◽

Kwang S. Kim ◽

B. Brutschy

Keyword(s):

Theoretical Investigation ◽

Vibrational Frequencies ◽

Water Dimer

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Experimental and Theoretical Investigation of the Geometry and Vibrational Frequencies of 1,2,3-Triazole, 1,2,4-Triazole, and Tetrazole Anions

The Journal of Physical Chemistry A ◽

10.1021/jp9719568 ◽

1998 ◽

Vol 102 (3) ◽

pp. 620-629 ◽

Cited By ~ 32

Author(s):

A. A. El-Azhary ◽

H. U. Suter ◽

J. Kubelka

Keyword(s):

Theoretical Investigation ◽

Vibrational Frequencies

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Theoretical investigation of the energy, structure, vibrational frequencies, and infrared intensities of low-lying electronic states of the symmetric azacyclopentadienylidenes

The Journal of Physical Chemistry ◽

10.1021/j100179a025 ◽

1991 ◽

Vol 95 (26) ◽

pp. 10623-10630 ◽

Cited By ~ 3

Author(s):

Jaume Farras ◽

Santiago Olivella ◽

Albert Sole ◽

Jaume Vilarrasa

Keyword(s):

Theoretical Investigation ◽

Electronic States ◽

Vibrational Frequencies ◽

Energy Structure ◽

Infrared Intensities

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Theoretical Investigation on the Substituent Effect of Halogen Atoms at the C8 Position of Adenine: Relative Stability, Vibrational Frequencies, and Raman Spectra of Tautomers

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b03604 ◽

2016 ◽

Vol 120 (23) ◽

pp. 4049-4058 ◽

Cited By ~ 8

Author(s):

Yan-Li Chen ◽

De-Yin Wu ◽

Zhong-Qun Tian

Keyword(s):

Raman Spectra ◽

Theoretical Investigation ◽

Relative Stability ◽

Substituent Effect ◽

Vibrational Frequencies ◽

Halogen Atoms

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A theoretical investigation of the geometries, vibrational frequencies, and binding energies of several alkali halide dimers

The Journal of Chemical Physics ◽

10.1063/1.464197 ◽

1993 ◽

Vol 98 (3) ◽

pp. 2182-2190 ◽

Cited By ~ 20

Author(s):

Robert P. Dickey ◽

David Maurice ◽

Robert J. Cave ◽

Richard Mawhorter

Keyword(s):

Theoretical Investigation ◽

Alkali Halide ◽

Vibrational Frequencies ◽

Binding Energies

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Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory

Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi ◽

10.19113/sdufbed.09372 ◽

2017 ◽

Vol 21 (3) ◽

pp. 767

Author(s):

Adnan SAĞLAM

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Theoretical Investigation ◽

Density Functional ◽

Vibrational Frequencies ◽

Functional Theory

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Theoretical investigation of the normal-mode vibrational frequencies and intensities of ethylene

The Journal of Physical Chemistry ◽

10.1021/j100333a012 ◽

1988 ◽

Vol 92 (22) ◽

pp. 6228-6232 ◽

Cited By ~ 26

Author(s):

Angela M. Ahern ◽

Robin L. Garrell ◽

Kenneth D. Jordan

Keyword(s):

Normal Mode ◽

Theoretical Investigation ◽

Vibrational Frequencies

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Water Dimer Radical Cation: Structures, Vibrational Frequencies, and Energetics

The Journal of Physical Chemistry A ◽

10.1021/jp907715a ◽

2009 ◽

Vol 113 (49) ◽

pp. 13779-13789 ◽

Cited By ~ 48

Author(s):

Qianyi Cheng ◽

Francesco A. Evangelista ◽

Andrew C. Simmonett ◽

Yukio Yamaguchi ◽

Henry F. Schaefer

Keyword(s):

Radical Cation ◽

Vibrational Frequencies ◽

Water Dimer ◽

Dimer Radical Cation

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A theoretical investigation of the structure and vibrational frequencies of CH 3 CN–BF 3 and CH 3 CN–BCl 3

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00183-9 ◽

2000 ◽

Vol 496 (1-3) ◽

pp. 185-198 ◽

Cited By ~ 15

Author(s):

Han-Gook Cho ◽

Byeong-Sea Cheong

Keyword(s):

Theoretical Investigation ◽

Vibrational Frequencies

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A theoretical investigation of the geometries, vibrational frequencies, and binding energies of several mixed alkali halide dimers

The Journal of Chemical Physics ◽

10.1063/1.465458 ◽

1993 ◽

Vol 99 (12) ◽

pp. 9764-9769 ◽

Cited By ~ 6

Author(s):

Robert J. Cave ◽

Ian Ono

Keyword(s):

Theoretical Investigation ◽

Alkali Halide ◽

Vibrational Frequencies ◽

Binding Energies ◽

Mixed Alkali

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Theoretical investigation of the infrared spectrum of small polyynes

Physical Chemistry Chemical Physics ◽

10.1039/c7cp06131e ◽

2018 ◽

Vol 20 (8) ◽

pp. 5501-5508 ◽

Cited By ~ 11

Author(s):

Kirstin D. Doney ◽

Dongfeng Zhao ◽

John F. Stanton ◽

Harold Linnartz

Keyword(s):

Infrared Spectrum ◽

Theoretical Investigation ◽

Vibrational Frequencies

The ro-vibrational parameters of small polyynes are calculated at the CCSD(T)/ANO1 level, including the first anharmonic vibrational frequencies of tetraacetylene.

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