Vibrational frequency-shifts of H2O caused by complex formation with a molecular cation: a density functional study

Physical Chemistry Chemical Physics ◽

10.1039/b102698b ◽

2001 ◽

Vol 3 (15) ◽

pp. 3052-3056 ◽

Author(s):

Hiroto Tachikawa ◽

Manabu Igarashi ◽

Teruo Ishibashi

Keyword(s):

Complex Formation ◽

Vibrational Frequency ◽

Density Functional ◽

Functional Study ◽

Frequency Shifts ◽

Density Functional Study ◽

Molecular Cation ◽

Vibrational Frequency Shifts

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Density Functional Study and Normal-Mode Analysis of the Bindings and Vibrational Frequency Shifts of the Pyridine−M (M = Cu, Ag, Au, Cu+, Ag+, Au+, and Pt) Complexes

The Journal of Physical Chemistry A ◽

10.1021/jp025970i ◽

2002 ◽

Vol 106 (39) ◽

pp. 9042-9052 ◽

Author(s):

De-Yin Wu ◽

Bin Ren ◽

Yu-Xiong Jiang ◽

Xin Xu ◽

Zhong-Qun Tian

Keyword(s):

Normal Mode ◽

Vibrational Frequency ◽

Density Functional ◽

Normal Mode Analysis ◽

Mode Analysis ◽

Functional Study ◽

Frequency Shifts ◽

Density Functional Study ◽

Vibrational Frequency Shifts

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The evolutions of the structure stability, vibrational frequency, frontier orbital, and electronegativity of the unconventional exohedral fullerenes C64X4 (X=H, F, Cl, Br, and I): A density functional study

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.05.018 ◽

2009 ◽

Vol 909 (1-3) ◽

pp. 43-48 ◽

Author(s):

Chunmei Tang ◽

Weihua Zhu ◽

Kaiming Deng

Keyword(s):

Vibrational Frequency ◽

Density Functional ◽

Functional Study ◽

Structure Stability ◽

Frontier Orbital ◽

Density Functional Study

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The Explosive Sensitivity on the Complex Formation of 3-Nitro-1,2,4-Triazol-5-One and Metal Ions Based on Density Functional Study

Makara Journal of Science ◽

10.7454/mss.v20i2.5951 ◽

2016 ◽

Vol 20 (2) ◽

Author(s):

Saprizal Hadisaputra ◽

Niko Prasetyo

Keyword(s):

Complex Formation ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Explosive Sensitivity

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Electroweak interactions in chiral molecules: two-component density functional theory study of vibrational frequency shifts in polyhalomethanes

Molecular Physics ◽

10.1080/00268970601126759 ◽

2007 ◽

Vol 105 (1) ◽

pp. 41-49 ◽

Author(s):

Robert Berger ◽

Jason L. Stuber

Keyword(s):

Density Functional Theory ◽

Vibrational Frequency ◽

Density Functional ◽

Density Functional Theory Study ◽

Electroweak Interactions ◽

Chiral Molecules ◽

Functional Theory ◽

Frequency Shifts ◽

Two Component ◽

Vibrational Frequency Shifts

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Hybrid density-functional study of the vibrational frequency of aH2molecule at the tetrahedral site of silicon

Physical Review B ◽

10.1103/physrevb.58.7701 ◽

1998 ◽

Vol 58 (12) ◽

pp. 7701-7706 ◽

Author(s):

Yasuharu Okamoto ◽

Mineo Saito ◽

Atsushi Oshiyama

Keyword(s):

Vibrational Frequency ◽

Density Functional ◽

Tetrahedral Site ◽

Functional Study ◽

Density Functional Study ◽

Hybrid Density Functional

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Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of the First-Row Transition-Metal Monoxides*

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1996.1.1.039 ◽

1996 ◽

Vol 1 (1) ◽

pp. 39-49

Author(s):

J. Piechota ◽

M. Suffczyński

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Predicted structures and electronic properties of gallium-indium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study

Журнал структурной химии ◽

10.26902/jsc20180501 ◽

2018 ◽

Vol 59 (5) ◽

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

The Journal of Chemical Physics ◽

10.1063/1.2831583 ◽

2008 ◽

Vol 128 (9) ◽

pp. 094307 ◽

Author(s):

Ellie L. Uzunova ◽

Hans Mikosch ◽

Georgi St. Nikolov

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

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Density functional study of non-isothermal hard sphere fluids

Molecular Physics ◽

10.1080/00268976.2021.1875077 ◽

2021 ◽

pp. e1875077

Author(s):

Wenhan Jia ◽

Isamu Kusaka

Keyword(s):

Hard Sphere ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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