An ab initio anharmonic approach to study vibrational spectra of small ammonia clusters

Literature Information

Publication Date 2016-10-06
DOI 10.1039/C6CP05537K
Impact Factor 3.676
Authors

Lo-Yun Lee, Marusu Katada, Asuka Fujii, Jer-Lai Kuo


View Original

Abstract

Fermi resonance between the N–H stretching (ν1 and ν3) and the overtone of N–H bending (2ν4) in ammonia has hindered the interpretation and assignments of experimental spectra of small ammonia clusters. In this work, we carried out anharmonic vibrational calculations using MP2/aug-cc-pVDZ to examine the vibrational spectra of (NH3)n=1–5 with a focus on the size evolution. The enhancement of hydrogen bond strength due to cooperative effects will cause ν1 and ν4 to red-shift and blue-shift, respectively, when the size of the cluster increases. Our calculations show that the energy order of fundamental of ν1 and overtone of ν4 is reversed between n = 3 and n = 4. Therefore, while the resultant mixed levels do not show remarkable shifts in their peak positions, the main identity of these mixed levels changes and this causes significant re-distribution of their intensities. Furthermore, our ab initio anharmonic calculation scheme can directly evaluate the coupling strength between different N–H stretching and overtone of N–H bending without any experimental parameters, thus leading us to a simpler picture to understand the Fermi resonance in (NH3)n.

Related Literature

Organic n-type materials for charge transport and charge storage applications

Monika Stolar, Thomas Baumgartner

2013-05-14 Perspective

DOI: 10.1039/C3CP51379C

Charge trapping in TiO2 polymorphs as seen by Electron Paramagnetic Resonance spectroscopy

Mario Chiesa, Maria Cristina Paganini, Stefano Livraghi, Elio Giamello

2013-04-24 Perspective

DOI: 10.1039/C3CP50658D

Complex three-dimensional polymer–metal core–shell structures towards emission control

De-Gong Wang, Li-Gang Niu, Bin-Bin Xu, Jun-Feng Song, Qi-Dai Chen, Hong-Bo Sun

2013-03-22 Paper

DOI: 10.1039/C3CP44051F

Electric-double-layer field-effect transistors with ionic liquids

Takuya Fujimoto

2013-04-05 Perspective

DOI: 10.1039/C3CP50755F

Front cover

Cover

DOI: 10.1039/C3CP90072J

Coordination self-assembly of bromo-phenyl and pyridyl functionalized porphyrins with Fe on an Au(111) surface

Xiao Feng Mao, Tao Lin, Jinne Adisoejoso, Ziliang Shi, Xue Song Shang, Pei Nian Liu, Nian Lin

2013-06-04 Communication

DOI: 10.1039/C3CP50779C

Inside back cover

Cover

DOI: 10.1039/C3CP90079G

Radially aligned microchannels prepared from ordered arrays of cracks on colloidal films

Hongmin Ma, Picheng Gao, Dawei Fan, Guobao Li, Dan Wu, Bin Du, Qin Wei

2013-04-22 Paper

DOI: 10.1039/C3CP50341K

Catalyst driven optical properties of the self – assembled ZnS nanostructures

M. Hafeez, S. Rehman, U. Manzoor, M. A. Khan, A. S. Bhatti

2013-04-15 Paper

DOI: 10.1039/C3CP50534K

You might also like

Compound Q&A

How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?

Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...

59713-58-5Ethyl 4-chlorothieno...
Compound Q&A

What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?

5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...

52562-50-25-Methyl-1H-indole-3...
Compound Q&A

What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?

(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...

223418-73-3(1,3-Dimethyl-2,4-di...
Compound Q&A

How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?

Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...

1016983-51-9Sulfocostunolide A
Compound Q&A

What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?

When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...

88478-44-8Murraxocin
Compound Q&A

What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?

Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...

63148-64-1Formvar(R)
Compound Q&A

Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?

(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...

205242-66-6(S)-4-benzyl-2-((ben...
Compound Q&A

What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?

Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...

1447607-69-3Methyl 1-(5-bromo-2-...
Compound Q&A

Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?

2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...

24290-47-92-Methyl-1-phenyl-1-...
Compound Q&A

How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?

3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...

66735-01-13-(4-Bromophenyl)-2-...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.