Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 56, 1985 - Issue 3
Submit an article Journal homepage
20
Views
60
CrossRef citations to date
0
Altmetric
Original Articles

A new bond-order functional form for triatomic molecules

A fit of the BeFH potential energy

E. Garcia Dipartimento di Chimica dell'Universita', Perugia, Italy
&
A. Lagana' Dipartimento di Chimica dell'Universita', Perugia, Italy
Pages 629-639 | Received 08 Feb 1985, Accepted 30 May 1985, Published online: 22 Aug 2006

Citations (60)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (2)

Piotr Piecuch, Karol Kowalski, Ian S.O. Pimienta & MichaelJ. Mcguire. (2002) Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches. International Reviews in Physical Chemistry 21:4, pages 527-655.
Read now
E. Garcia & A. Lagana'. (1985) Diatomic potential functions for triatomic scattering. Molecular Physics 56:3, pages 621-627.
Read now

Articles from other publishers (58)

. 2022. Chemistry at the Frontier with Physics and Computer Science. Chemistry at the Frontier with Physics and Computer Science 251 270 .
Sergio Rampino. 2022. Chemistry at the Frontier with Physics and Computer Science. Chemistry at the Frontier with Physics and Computer Science 45 58 .
E. Garcia, J. E. Verdasco & A. Laganà. (2020) Collisional O 2 + N 2 State-Selected Cross Sections for Open Science Cloud Reuse . The Journal of Physical Chemistry A 124:32, pages 6445-6457.
Crossref
Daniele Licari, Sergio Rampino & Vincenzo Barone. 2019. Computational Science and Its Applications – ICCSA 2019. Computational Science and Its Applications – ICCSA 2019 388 400 .
E. Garcia, P. G. Jambrina & A. Laganà. (2017) Impact of the Long-Range Interaction on the Efficiency of the Li + ClH → LiCl + H Reaction. The Journal of Physical Chemistry A 121:34, pages 6349-6356.
Crossref
A. Kurnosov, M. Cacciatore, F. Pirani, A. Laganà, C. Martí & E. Garcia. (2017) Closer versus Long Range Interaction Effects on the Non-Arrhenius Behavior of Quasi-Resonant O 2 + N 2 Collisions . The Journal of Physical Chemistry A 121:27, pages 5088-5099.
Crossref
S. Rampino, M. Pastore, E. Garcia, L. Pacifici & A. Laganà. (2016) On the temperature dependence of the rate coefficient of formation of C$_2^+$ from C + CH + . Monthly Notices of the Royal Astronomical Society 460:3, pages 2368-2375.
Crossref
Leonardo Pacifici, Mariachiara Pastore, Ernesto Garcia, Antonio Laganà & Sergio Rampino. (2016) A Dynamics Investigation of the C + CH + → C 2 + + H Reaction on an ab Initio Bond-Order-Like Potential . The Journal of Physical Chemistry A 120:27, pages 5125-5135.
Crossref
Sergio Rampino. (2015) Configuration-Space Sampling in Potential Energy Surface Fitting: A Space-Reduced Bond-Order Grid Approach. The Journal of Physical Chemistry A 120:27, pages 4683-4692.
Crossref
R Celiberto, I Armenise, M Cacciatore, M Capitelli, F Esposito, P Gamallo, R K Janev, A Laganà, V Laporta, A Laricchiuta, A Lombardi, M Rutigliano, R Sayós, J Tennyson & J M Wadehra. (2016) Atomic and molecular data for spacecraft re-entry plasmas. Plasma Sources Science and Technology 25:3, pages 033004.
Crossref
Alexey V. Akimov & Oleg V. Prezhdo. (2015) Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field. Chemical Reviews 115:12, pages 5797-5890.
Crossref
Ernesto Garcia, Teresa Martínez & Antonio Laganà. (2015) Quasi-resonant vibrational energy transfer in N2+N2 collisions: Effect of the long-range interaction. Chemical Physics Letters 620, pages 103-108.
Crossref
Shi Ying Lin, Peiyu Zhang & John Z.H. Zhang. (2013) Hybrid many-body-expansion/Shepard-interpolation method for constructing ab initio potential energy surfaces for quantum dynamics calculations. Chemical Physics Letters 556, pages 393-397.
Crossref
S. Rampino & A. Laganà. (2011) Bond order uniform grids for quantum reactive scattering. International Journal of Quantum Chemistry 112:7, pages 1818-1828.
Crossref
Antonio Laganà, Alessandro Costantini, Osvaldo Gervasi, Noelia Faginas Lago, Carlo Manuali & Sergio Rampino. (2010) COMPCHEM: Progress Towards GEMS a Grid Empowered Molecular Simulator and Beyond. Journal of Grid Computing 8:4, pages 571-586.
Crossref
Ernesto Garcia, Amaia Saracibar, Carlos Sánchez & Antonio Laganà. (2009) Effect of the Total Angular Momentum on the Dynamics of the H 2 + H 2 System . The Journal of Physical Chemistry A 113:52, pages 14312-14320.
Crossref
Solvejg Jørgensen, Mette M.-L. Grage, Gunnar Nyman & Matthew S. Johnson. 2008. Applications of Theoretical Methods to Atmospheric Science. Applications of Theoretical Methods to Atmospheric Science 101 135 .
Leonardo Pacifici, Leonardo Arteconi & Antonio Laganà. 2007. Computational Science – ICCS 2007. Computational Science – ICCS 2007 358 365 .
Ernesto Garcia, Carlos Sánchez, Aurelio Rodríguez & Antonio Laganà. (2005) MEP–MPE potential energy surface for the Cl + CH 4 → HCl + CH 3 reaction . International Journal of Quantum Chemistry 106:3, pages 623-630.
Crossref
Antonio LaganÀ. 2005. Theory of Chemical Reaction Dynamics. Theory of Chemical Reaction Dynamics 363 380 .
Ernesto Garcia, Carlos Sánchez, Amaia Saracibar & Antonio Laganà. (2004) A Full Dimensional Quasiclassical Trajectory Study of Cl + CH 4 Rate Coefficients . The Journal of Physical Chemistry A 108:41, pages 8752-8758.
Crossref
Michael J. McGuire, Piotr Piecuch, Karol Kowalski, Stanisław A. Kucharski & Monika Musiał. (2004) Renormalized Coupled-Cluster Calculations of Reactive Potential Energy Surfaces:  The BeFH System. The Journal of Physical Chemistry A 108:41, pages 8878-8893.
Crossref
Ernesto Garcia, Carlos Sánchez, Margarita Albertí & Antonio Laganà. 2004. Computational Science and Its Applications – ICCSA 2004. Computational Science and Its Applications – ICCSA 2004 328 337 .
Ernesto Garcia, Aurelio Rodriguez, M. Luz Hernández & Antonio Laganà. (2003) A LAGROBO Multiproperty Fit to Four-Atom Potential Energy Surfaces:  The OH + HCl Case Study. The Journal of Physical Chemistry A 107:37, pages 7248-7257.
Crossref
Antonio Laganà, Stefano Crocchianti, Noelia Faginas Lago, Leonardo Pacifici & Gianni Ferraro. (2003) A Nonorthogonal Coordinate Approach to Atom-Diatom Parallel Reactive Scattering Calculations. Collection of Czechoslovak Chemical Communications 68:2, pages 307-330.
Crossref
Piotr Piecuch, Karol Kowalski, Peng-Dong Fan & Ian S. O. Pimienta. 2003. Advanced Topics in Theoretical Chemical Physics. Advanced Topics in Theoretical Chemical Physics 119 206 .
Michael J. McGuire, Karol Kowalski & Piotr Piecuch. (2002) Renormalized coupled-cluster calculations of reactive potential energy surfaces: A comparison of the CCSD(T), renormalized CCSD(T), and full configuration interaction results for the collinear BeFH system. The Journal of Chemical Physics 117:8, pages 3617-3624.
Crossref
Alessandra F.A. Vilela, J.J. Soares Neto, Kleber C. Mundim, Maria Suely P. Mundim & Ricardo Gargano. (2002) Fitting potential energy surface for reactive scattering dynamics through generalized simulated annealing. Chemical Physics Letters 359:5-6, pages 420-427.
Crossref
Aurelio Rodrı́guez, Ernesto Garcı́a, José M Alvariño & Antonio Laganà. (2001) Progress in validating the potential energy surface of the OH+H2 reaction: product vibrational distributions. Chemical Physics Letters 345:3-4, pages 219-227.
Crossref
Valentina Piermarini, Gabriel G. Balint-Kurti, Stephen K. Gray, Fahrettin Gögtas, Antonio Laganà & Marıa Luz Hernández. (2001) Wave Packet Calculation of Cross Sections, Product State Distributions, and Branching Ratios for the O( 1 D) + HCl Reaction . The Journal of Physical Chemistry A 105:24, pages 5743-5750.
Crossref
R. Gargano. (2001) The quantum description ( J =0) of the Na+DF→NaF+D isotopic reaction. Journal of Molecular Structure: THEOCHEM 539:1-3, pages 215-222.
Crossref
Antonio Laganà & Stefano Crocchianti. (2001) Li + HF:  A Case Study to Develop Novel Computational Technologies for Reactive Scattering. The Journal of Physical Chemistry A 105:11, pages 2361-2368.
Crossref
Gunnar Nyman & Hua-Gen Yu. (2000) Quantum theory of bimolecular chemical reactions. Reports on Progress in Physics 63:7, pages 1001-1059.
Crossref
Antonio Laganà, Alessandro Bolloni, Stefano Crocchianti & Gregory A. Parker. (2000) On the effect of increasing the total angular momentum on Li+HF reactivity. Chemical Physics Letters 324:5-6, pages 466-474.
Crossref
Guillermo Ochoa de Aspuru & María Luz Hernández. 2000. Reaction and Molecular Dynamics. Reaction and Molecular Dynamics 193 208 .
Antonio Laganà & Antonio Riganelli. 2000. Reaction and Molecular Dynamics. Reaction and Molecular Dynamics 1 12 .
Shi Ying Lin, Seung C. Park & Myung Soo Kim. (1999) Construction of an accurate potential energy surface by interpolation for quantum dynamics studies of a three-body system. The Journal of Chemical Physics 111:9, pages 3787-3790.
Crossref
A. Laganà, G. Ochoa de Aspuru & E. Garcia. (1998) The largest angle generalization of the rotating bond order potential: Three different atom reactions. The Journal of Chemical Physics 108:10, pages 3886-3896.
Crossref
Maria Luz Hernandez, Carmen Redondo, Antonio Laganà, Guillermo Ochoa de Aspuru, Marzio Rosi & Antonio Sgamellotti. (1996) An ab   initio study of the O(1 D )+HCl reaction . The Journal of Chemical Physics 105:7, pages 2710-2718.
Crossref
E. Garcia & A. Laganà. (1995) The largest angle generalization of the rotating bond order potential: The H+H2 and N+N2 reactions. The Journal of Chemical Physics 103:13, pages 5410-5416.
Crossref
Alfredo Aguado, José Ignacio Fernández-Alonso & Miguel Paniagua. (1995) The potential energy surface of the CaHF system. Journal of Molecular Structure: THEOCHEM 341:1-3, pages 123-132.
Crossref
G. Suzzi Valli, R. Orrú, E. Clementi, A. Laganà & S. Crocchianti. (1995) Rate coefficients for the N+O2 reaction computed on an ab   initio potential energy surface . The Journal of Chemical Physics 102:7, pages 2825-2832.
Crossref
Antonio Lagan�, Osvaldo Gervasi, Ranieri Baraglia & Domenico Laforenza. (1994) From parallel to distributed computing for reactive scattering calculations. International Journal of Quantum Chemistry 52:S28, pages 85-102.
Crossref
Antonio Laganà, Maria L. Hernandez Hernandez, Jose M. Alvariño, Leonardo Castro & Paolo Palmieri. (1993) The potential energy surface of the Na(32S12)+HF(X1Σ+) reaction. Chemical Physics Letters 202:3-4, pages 284-290.
Crossref
Alfredo Aguado, Carlos Sieiro & Miguel Paniagua. (1992) An accurate fit of the potential energy surface of the BeHF system. Journal of Molecular Structure: THEOCHEM 260, pages 179-193.
Crossref
Alfredo Aguado & Miguel Paniagua. (1992) A new functional form to obtain analytical potentials of triatomic molecules. The Journal of Chemical Physics 96:2, pages 1265-1275.
Crossref
Yu‐Wei Yang, Guan‐Zhi Ju & Cong‐Hao Deng. (2010) Variational transition state theory study of the reactions Li + HF and Li + HCl on the BO potential energy surfaces. Chinese Journal of Chemistry 9:5, pages 393-398.
Crossref
José María Alvariño & Antonio Laganà. (1991) Two-vector correlations and microscopic branching in chemical dynamics: Alignment and orientation effects for the Mg+HF→MgF+H reaction. The Journal of Chemical Physics 95:2, pages 998-1005.
Crossref
Xinhou Liu & J. N. Murrell. (1991) Many-body expansion of the potential-energy surface for BeHF and Dynamical calculations for the reaction, Be + HF(v, J)→ BeF(v′, J′)+ H. J. Chem. Soc., Faraday Trans. 87:3, pages 435-442.
Crossref
José Maria Alvariño, Maria Luz Hernández, Joaquin Margarido & Antonio Laganà. (1990) Competing mechanisms and products’ properties for the Be+HF reaction. The Journal of Chemical Physics 93:2, pages 1082-1088.
Crossref
José María Alvariño & Antonio Laganà. (1990) Macroscopic indicators for microscopic branching: The Be+HF→BeF+H chemical reaction. Chemical Physics Letters 168:5, pages 448-453.
Crossref
A. Laganà, Miguel Paniagua & Josè M. Alvariño. (1990) Accurate and model collinear reactive probabilities of the Mg+FH reaction. Chemical Physics Letters 168:5, pages 441-447.
Crossref
J.M. Alvariño & A. Laganà. (1988) Rotational energy enhancement of the reaction of Be with HF. Chemical Physics Letters 144:5-6, pages 558-562.
Crossref
A. Laganà, O. Gervasi & E. Garcia. (1988) A bond-order LiFH potential energy surface for 3D quantum-mechanical calculations. Chemical Physics Letters 143:2, pages 174-180.
Crossref
Ernesto Garcia, Luigi Ciccarelli & Antonio Lagan�. (1987) A vectorizable potential energy functional for reactive scattering. Theoretica Chimica Acta 72:4, pages 253-264.
Crossref
Antonio Laganà & Ernesto Gaecia. (1987) An approximate estimate of the Li+HF reactivity. Chemical Physics Letters 139:2, pages 140-144.
Crossref
R. L. Jaffe, M. D. Pattengill, F. G. Mascarello & R. N. Zare. (1987) Ca+HF: The anatomy of a chemical insertion reaction. The Journal of Chemical Physics 86:11, pages 6150-6170.
Crossref
E. Garcia, A. Laganà & P. Palmieri. (1986) On the transition state of the Li + Hcl reaction. Chemical Physics Letters 127:1, pages 73-77.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.