Quantum dynamics of methanol: Hamiltonian, representation and intensity considerations

Duan, Yun‐Bo; Wang, Rubin; Mukhopadhyay, Indranath

doi:10.1016/s0301-0104(02)00453-6

Chemical Physics

2002

DOI: 10.1016/s0301-0104(02)00453-6

|View full text |Cite

Quantum dynamics of methanol: Hamiltonian, representation and intensity considerations

Yun‐Bo Duan

Rubin Wang

Indranath Mukhopadhyay

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2003

2014

Publication Types

Select...

Article6

Relationship

Self Cite0

Independent6

Authors

Journals

Cited by 9 publications

(1 citation statement)

References 31 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…H 5 and Si 2 H 6 have one mode with very low frequency and nearly zero force constant.A small frequency and force constant for a mode imply that during the vibrational motion the atoms of the cluster move in a nearly constant potential energy surface. This may be an indication that the mode corresponds to either transition state or internal rotation[45,64,65,66] of the cluster. We looked into the vibrational motion corresponding to low frequency modes of the clusters.…”

mentioning

confidence: 99%

Charge-induced effects on the structure and properties of silane and disilane derivatives

Balamurugan

Prasad

2006

Phys. Rev. B

View full text Add to dashboard Cite

Using ab-initio electronic structure methods we have investigated the ground state structures and properties of neutral and charged SiH m (m=1-4) and Si 2 H n (n=1-6) clusters which are produced in the plasma enhanced chemical vapor deposition process used in the preparation of hydrogenated amorphous silicon(a-Si:H). Our results show that charging a neutral cluster distorts it and the distortion mainly occurs through the orientation of Si-H bond. We attribute structural changes in the charged clusters to electrostatic repulsion between the bonded and non-bonded electrons.We find that in addition to the usual Si-H bond, hydrogen atoms form Si-H-H and Si-H-Si bonds in some clusters. The vibrations of Si-H, Si-Si, Si-H-Si bond stretching modes show that the frequencies are shifted significantly upon charging. The frequency shifts in the charged clusters are consistent with their bond length variations. We discuss the fragmentation pathways of silane into binary products and the role of fragmented silane radicals in the cluster formation and a-Si:H film deposition process.performed [16]. Coupled cluster calculations have been carried out to study the ground state structures and vibrational properties of SiH n (n = 2-4) clusters [17]. Grev and Schaefer[18] applied coupled cluster method to identify the local minima of Si 2 H 2 . Gupte and Prasad [19] reported ground state structures and vibrational frequencies of Si n H m (n=1,2 and m = 1-6) clusters using non-orthogonal tight binding molecular dynamics. Recently, the potential energy surface of Si 2 H − has been explored[20] using coupled cluster and configuration interaction methods. However, ab-initio calculations on neutral and charged silane and disilane derivatives using the same methodology are still lacking. We have performed density functional theory calculations to understand the charge induced effects on the structure and properties of silane and disilane derivatives.

show abstract

mentioning

confidence: 99%

Charge-induced effects on the structure and properties of silane and disilane derivatives

Balamurugan

Prasad

2006

Phys. Rev. B

View full text Add to dashboard Cite

show abstract

Torsion and CO-stretching vibration interactions in methanol

et al. 2006

View full text Add to dashboard Cite

Empirical line intensities of methanol in the 300–500 cm−1 region

Brauer

Sung

Pearson

et al. 2012

Journal of Quantitative Spectroscopy and Radiative Transfer

View full text Add to dashboard Cite

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Quantum dynamics of methanol: Hamiltonian, representation and intensity considerations

Cited by 9 publications

References 31 publications

Charge-induced effects on the structure and properties of silane and disilane derivatives

Charge-induced effects on the structure and properties of silane and disilane derivatives

Torsion and CO-stretching vibration interactions in methanol

Empirical line intensities of methanol in the 300–500 cm−1 region

Contact Info

Product

Resources

About