Anharmonic Vibrational Spectroscopy of Hydrogen-Bonded Systems Directly Computed from ab Initio Potential Surfaces:  (H2O)n,n= 2, 3; Cl-(H2O)n,n= 1, 2; H+(H2O)n,n= 1, 2; H2O−CH3OH

Galina M. Chaban; Joon O. Jung; R. Benny Gerber

doi:10.1021/jp993391g

Anharmonic Vibrational Spectroscopy of Hydrogen-Bonded Systems Directly Computed from ab Initio Potential Surfaces: (H2O)n,n= 2, 3; Cl-(H2O)n,n= 1, 2; H+(H2O)n,n= 1, 2; H2O−CH3OH

The Journal of Physical Chemistry A ◽

10.1021/jp993391g ◽

2000 ◽

Vol 104 (12) ◽

pp. 2772-2779 ◽

Cited By ~ 133

Author(s):

Galina M. Chaban ◽

Joon O. Jung ◽

R. Benny Gerber

Keyword(s):

Ab Initio ◽

Vibrational Spectroscopy ◽

Potential Surfaces ◽

Hydrogen Bonded Systems ◽

Hydrogen Bonded

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Vibrational Spectroscopy of Hydrogen Bonded Systems

Infrared and Raman Spectroscopy of Biological Molecules ◽

10.1007/978-94-009-9412-6_22 ◽

1979 ◽

pp. 279-303 ◽

Cited By ~ 28

Author(s):

A. Novak

Keyword(s):

Vibrational Spectroscopy ◽

Hydrogen Bonded Systems ◽

Hydrogen Bonded

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The elusive ≡C-H⋯O complex in the hydrogen bonded systems of Phenylacetylene: A Matrix Isolation Infrared and Ab Initio Study

Journal of Chemical Sciences ◽

10.1007/s12039-016-1166-1 ◽

2016 ◽

Vol 128 (10) ◽

pp. 1557-1569 ◽

Cited By ~ 10

Author(s):

GINNY KARIR ◽

MARIYAM FATIMA ◽

K S VISWANATHAN

Keyword(s):

Ab Initio ◽

Matrix Isolation ◽

Ab Initio Study ◽

Hydrogen Bonded Systems ◽

Hydrogen Bonded

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Ab-initio Study of Hydrogen Bonded Systems: (H2NO ... H2O)- and H2NO ... H2O

Zeitschrift für Naturforschung A ◽

10.1515/zna-1973-0922 ◽

1973 ◽

Vol 28 (9) ◽

pp. 1533-1534

Author(s):

J. Koller ◽

M. Kodrič ◽

A. Ažman

Keyword(s):

Ab Initio ◽

Ab Initio Study ◽

Hydrogen Bonded Systems ◽

Hydrogen Bonded

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Ab initio vibrational spectrum and infrared intensity parameters in hydrogen-bonded systems. Acetylene

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/0584-8539(91)80180-q ◽

1991 ◽

Vol 47 (1) ◽

pp. 69-73 ◽

Cited By ~ 7

Author(s):

J.S. Craw ◽

M.A.C. Nascimento ◽

M.N. Ramos

Keyword(s):

Vibrational Spectrum ◽

Ab Initio ◽

Intensity Parameters ◽

Infrared Intensity ◽

Hydrogen Bonded Systems ◽

Hydrogen Bonded

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Computing vibrational properties in hydrogen-bonded systems using quantum wavepacket ab initio molecular dynamics

International Journal of Quantum Chemistry ◽

10.1002/qua.22417 ◽

2009 ◽

Vol 109 (15) ◽

pp. 3798-3810 ◽

Cited By ~ 11

Author(s):

Srinivasan S. Iyengar

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Vibrational Properties ◽

Quantum Wavepacket ◽

Hydrogen Bonded Systems ◽

Hydrogen Bonded

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AB initio studies of the structure, energetics and vibrational spectra of hydrogen bonded systems

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(89)87015-0 ◽

1989 ◽

Vol 202 ◽

pp. 177-192 ◽

Cited By ~ 15

Author(s):

Steve Scheiner

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Hydrogen Bonded Systems ◽

Hydrogen Bonded

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Vibrational Properties of Hydrogen-Bonded Systems Using the Multireference Generalization to the “On-the-Fly” Electronic Structure within Quantum Wavepacket ab Initio Molecular Dynamics (QWAIMD)

Journal of Chemical Theory and Computation ◽

10.1021/ct5002347 ◽

2014 ◽

Vol 10 (6) ◽

pp. 2265-2280 ◽

Cited By ~ 10

Author(s):

Junjie Li ◽

Xiaohu Li ◽

Srinivasan S. Iyengar

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Vibrational Properties ◽

Quantum Wavepacket ◽

Hydrogen Bonded Systems ◽

Hydrogen Bonded

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Ab-initio multireference configuration interaction and coupled cluster studies of potential surfaces for proton transfer in ammonia-proton-water hydrogen-bonded ion

The Journal of Physical Chemistry ◽

10.1021/j100184a021 ◽

1992 ◽

Vol 96 (5) ◽

pp. 2123-2129 ◽

Cited By ~ 12

Author(s):

S. Roszak ◽

U. Kaldor ◽

D. A. Chapman ◽

Joyce J. Kaufman

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Configuration Interaction ◽

Coupled Cluster ◽

Potential Surfaces ◽

Water Hydrogen ◽

Hydrogen Bonded

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Ab-initio molecular orbital studies on CH…X hydrogen bonded systems

Chemical Physics Letters ◽

10.1016/0009-2614(78)85606-1 ◽

1978 ◽

Vol 59 (1) ◽

pp. 26-29 ◽

Cited By ~ 25

Author(s):

Saraswathi Vishveshwara

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Hydrogen Bonded Systems ◽

Hydrogen Bonded

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Calculations by the semi-ab initio method SAM1 on some hydrogen-bonded systems

Journal of Molecular Structure ◽

10.1016/s0022-2860(97)00053-7 ◽

1997 ◽

Vol 416 (1-3) ◽

pp. 261-268 ◽

Cited By ~ 1

Author(s):

J. Mavri ◽

J. Koller ◽

D. Hadži

Keyword(s):

Ab Initio ◽

Ab Initio Method ◽

Hydrogen Bonded Systems ◽

Hydrogen Bonded

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