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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 107, 2009 - Issue 23-24
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Research Articles

A parallelised quantum-classical approach to the molecular dynamics of allene () radical cation

Subhankar Sardar Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Kolkata–700 032, India
,
Amit Kumar Paul Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Kolkata–700 032, India
&
Satrajit Adhikari Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Kolkata–700 032, IndiaCorrespondence[email protected]
Pages 2467-2479 | Received 07 Aug 2009, Accepted 23 Sep 2009, Published online: 26 Oct 2009

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Souvik Mandal, Sandip Ghosh, Subhankar Sardar & Satrajit Adhikari. (2018) The TDDVR approach for molecular photoexcitation, molecule–surface and triatomic reactive scattering processes. International Reviews in Physical Chemistry 37:3-4, pages 607-700.
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Articles from other publishers (14)

Dávid Vrška, Pavel Neogrády, Vladimir Kellö, Miroslav Urban & Michal Pitoňák. (2023) Excited states of aurocarbons: CASPT2 and CCSD (T) calculations of C 2 Au 2 and C 2 Au 4 . International Journal of Quantum Chemistry 123:24.
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Arun Kumar Kanakati, Vadala Jhansi Rani & S. Mahapatra. (2022) The Jahn–Teller and pseudo-Jahn–Teller effects in the propyne radical cation. Physical Chemistry Chemical Physics 24:27, pages 16522-16537.
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Joy Dutta, Satyam Ravi, Soumya Mukherjee, Avik Kumar Ojha & Satrajit Adhikari. (2022) Jahn–Teller Effect in Orthorhombic Manganites: Ab Initio Hamiltonian and Roto-vibrational Spectrum . The Journal of Physical Chemistry A 126:5, pages 691-709.
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Soumya Mukherjee, Satyam Ravi, Joy Dutta, Subhankar Sardar & Satrajit Adhikari. (2022) Beyond Born–Oppenheimer based diabatic surfaces of 1,3,5-C 6 H 3 F 3 + to generate the photoelectron spectra using time-dependent discrete variable representation approach . Physical Chemistry Chemical Physics 24:4, pages 2185-2202.
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Soumya Mukherjee, Satyam Ravi, Koushik Naskar, Subhankar Sardar & Satrajit Adhikari. (2021) A beyond Born–Oppenheimer treatment of C6H6+ radical cation for diabatic surfaces: Photoelectron spectra of its neutral analog using time-dependent discrete variable representation. The Journal of Chemical Physics 154:9.
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Chih-Hao Chin, Meng-Yeh Lin, Tzu-Ping Huang & Yu-Jong Wu. (2018) UV absorption spectrum of allene radical cations in solid argon. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 196, pages 233-237.
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Tapas Sahoo, Saikat Mukherjee & Satrajit Adhikari. (2012) Surface temperature effect on the scattering of D2( v = 0, j = 0)-Cu(111) system . The Journal of Chemical Physics 136:8.
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Subhankar Sardar, Amit Kumar Paul, Rahul Sharma & Satrajit Adhikari. (2011) A “classical” trajectory driven nuclear dynamics by a parallelized quantum‐classical approach to a realistic model Hamiltonian of benzene radical cation. International Journal of Quantum Chemistry 111:12, pages 2741-2759.
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Tapas Sahoo, Subhankar Sardar & Satrajit Adhikari. (2011) The effect of phonon modes on the D 2 ( v =0, j =0)–Cu(111) scattering processes . Physica Scripta 84:2, pages 028105.
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Tapas Sahoo, Subhankar Sardar, Padmabati Mondal, Biplab Sarkar & Satrajit Adhikari. (2011) Effect of Surface Modes on the Six-Dimensional Molecule–Surface Scattering Dynamics of H 2 –Cu(100) and D 2 –Cu(111) Systems . The Journal of Physical Chemistry A 115:21, pages 5256-5273.
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Subhankar Sardar, Panchanan Puzari & Satrajit Adhikari. (2011) Multi-state multi-mode nuclear dynamics on three isomers of C6H4F+2 using parallelized TDDVR approach. Physical Chemistry Chemical Physics 13:35, pages 15960.
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Tapas Sahoo, Subhankar Sardar & Satrajit Adhikari. (2011) The effect of phonon modes on the H2(v, j)/D2(v, j)–Cu(1nn) scattering processes. Physical Chemistry Chemical Physics 13:21, pages 10100.
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A.M. Schulenburg & F. Merkt. (2010) Internal rotation in Jahn–Teller coupled systems: The ethene and allene cations. Chemical Physics 377:1-3, pages 66-77.
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Subhankar Sardar, Amit Kumar Paul & Satrajit Adhikari. (2011) A quantum-classical simulation of the nuclear dynamics in NO 2 − and C6H 6 + with realistic model Hamiltonian. Journal of Chemical Sciences 122:4, pages 491-510.
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