ChemInform Abstract: VIBRATIONAL FREQUENCIES FROM ANHARMONIC AB INITIO/EMPIRICAL POTENTIAL ENERGY FUNCTIONS. PART V. CYANOGEN. FREQUENCIES AND IR INTENSITIES OF STRETCHING VIBRATIONS

Chemischer Informationsdienst ◽

10.1002/chin.198244049 ◽

1982 ◽

Vol 13 (44) ◽

Author(s):

P. BOTSCHWINA

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Vibrational Frequencies ◽

Energy Functions ◽

Potential Energy Functions ◽

Empirical Potential ◽

Stretching Vibrations ◽

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Vibrational frequencies from anharmonic ab initio/empirical potential energy functions. III. Stretching vibrations of hydrogen cyanide and acetylenes

Chemical Physics ◽

10.1016/0301-0104(82)85079-9 ◽

1982 ◽

Vol 68 (1-2) ◽

pp. 41-63 ◽

Author(s):

Peter Botschwina

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Hydrogen Cyanide ◽

Vibrational Frequencies ◽

Energy Functions ◽

Potential Energy Functions ◽

Empirical Potential ◽

Stretching Vibrations

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Vibrational frequencies from anharmonic ab initio/empirical potential energy functions: Stretching vibrations of hydroisocyanic acid, phosphaethyne, isocyanoacetylene, and phosphabutadiyne

Journal of Molecular Spectroscopy ◽

10.1016/0022-2852(83)90022-x ◽

1983 ◽

Vol 100 (1) ◽

pp. 1-23 ◽

Author(s):

Peter Botschwina ◽

Peter Sebald

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Vibrational Frequencies ◽

Energy Functions ◽

Potential Energy Functions ◽

Empirical Potential ◽

Stretching Vibrations

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Vibrational frequencies from anharmonicab initio/empirical potential energy functions IV. Diacetylene: frequencies and infrared intensities of stretching vibrations

Molecular Physics ◽

10.1080/00268978200100172 ◽

1982 ◽

Vol 47 (1) ◽

pp. 241-249 ◽

Author(s):

Peter Botschwina

Keyword(s):

Potential Energy ◽

Vibrational Frequencies ◽

Energy Functions ◽

Potential Energy Functions ◽

Empirical Potential ◽

Infrared Intensities ◽

Stretching Vibrations

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Vibrational frequencies from anharmonic ab initio/empirical potential energy functions. I. Method and application to H2O, HNO, HOF and HOCl

Chemical Physics ◽

10.1016/0301-0104(79)85116-2 ◽

1979 ◽

Vol 40 (1-2) ◽

pp. 33-44 ◽

Author(s):

Peter Botschwina

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Vibrational Frequencies ◽

Energy Functions ◽

Potential Energy Functions ◽

Empirical Potential

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Ab initio/empirical potential energy functions and stretching vibrational frequencies of the X̃ 2Π and Ã 2Π states of the chloroacetylene cation

Chemical Physics Letters ◽

10.1016/0009-2614(85)85098-3 ◽

1985 ◽

Vol 114 (4) ◽

pp. 353-358 ◽

Author(s):

Peter Botschwina ◽

Peter Sebald ◽

John P. Maier

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Vibrational Frequencies ◽

Energy Functions ◽

Potential Energy Functions ◽

Empirical Potential

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Vibrational frequencies from anharmonic ab initio/ empirical potential energy functions

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(82)80186-3 ◽

1982 ◽

Vol 88 (3-4) ◽

pp. 371-381 ◽

Author(s):

Peter Botschwina

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Vibrational Frequencies ◽

Energy Functions ◽

Potential Energy Functions ◽

Empirical Potential

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Vibrational frequencies from anharmonic ab intio/empirical potential energy functions: nitrosyl chloride

Chemical Physics Letters ◽

10.1016/0009-2614(80)85035-4 ◽

1980 ◽

Vol 74 (1) ◽

pp. 156-159 ◽

Author(s):

Peter Botschwina ◽

Heinz Haertner ◽

Wolfgang Sawodny

Keyword(s):

Potential Energy ◽

Vibrational Frequencies ◽

Nitrosyl Chloride ◽

Energy Functions ◽

Potential Energy Functions ◽

Empirical Potential

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Ab initio anharmonic calculations of vibrational frequencies of benzene by means of efficient construction of potential energy functions

Chemical Physics Letters ◽

10.1016/j.cplett.2011.01.021 ◽

2011 ◽

Vol 503 (4-6) ◽

pp. 322-326 ◽

Author(s):

Koichi Ohno ◽

Satoshi Maeda

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Vibrational Frequencies ◽

Energy Functions ◽

Potential Energy Functions ◽

Efficient Construction

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Utilization of overlay and AB initio force fields in the construction of empirical potential energy functions for conjugated molecules

Journal of Molecular Structure ◽

10.1016/0022-2860(90)80286-s ◽

1990 ◽

Vol 218 ◽

pp. 315-320 ◽

Author(s):

L.-O. Pietilä ◽

B. Mannfors ◽

K. Palmö

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Force Fields ◽

Energy Functions ◽

Conjugated Molecules ◽

Potential Energy Functions ◽

Empirical Potential

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A test of ab initio-generated, radial intermolecular potential energy functions for five axially-symmetric, hydrogen-bonded complexes B⋯HF, where B = N2, CO, PH3, HCN and NH3

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00045d ◽

2021 ◽

Vol 23 (12) ◽

pp. 7271-7279

Author(s):

Anthony C. Legon

Keyword(s):

Hydrogen Bond ◽

Potential Energy ◽

Ab Initio ◽

Intermolecular Potential ◽

Axially Symmetric ◽

Energy Functions ◽

Potential Energy Functions ◽

Acceptor Atom ◽

Bonded Complexes ◽

Hydrogen Bonded

Radial P.E. functions of hydrogen-bonded complexes B⋯HF (B = N2, CO, PH3, HCN and NH3) have been calculated ab initio at the CCSD(T)(F12C)/cc-pVTZ-F12 level as a function of the hydrogen-bond length r(Z⋯H), where Z is the H-bond acceptor atom of B.

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