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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 88, 1996 - Issue 1
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Original Articles

An ab initio calculation of the rovibronic energies of the BH2 molecule

Pages 105-124 | Published online: 03 Dec 2010

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Read on this site (2)

P. R. Bunker, W. P. Kraemer, S. N. Yurchenko, W. Thiel, C. F. Neese, J. L. Gottfried & Per Jensen. (2007) New potential energy surfaces for the and states of CH . Molecular Physics 105:10, pages 1369-1376.
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PER JENSEN, W.P. KRAEMER & P.R. BUNKER. (2003) Transition moments and NH2 cometary spectra. Molecular Physics 101:4-5, pages 613-622.
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Articles from other publishers (42)

Xumin Zhao, Guojie Xie, Yanxia Zhao & Chengji Yang. (2024) A new global potential energy surface for the BH2 molecule and dynamics studies of the B(2p2P) + H2 reaction. Computational and Theoretical Chemistry 1231, pages 114433.
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D. P. Mukhopadhyay, D. Schleier, I. Fischer, J.-C. Loison, C. Alcaraz & G. A. Garcia. (2020) Photoelectron spectroscopy of boron-containing reactive intermediates using synchrotron radiation: BH 2 , BH, and BF . Physical Chemistry Chemical Physics 22:3, pages 1027-1034.
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Ch. Jungen. (2019) The Renner-Teller effect revisited 40 years later. Journal of Molecular Spectroscopy 363, pages 111172.
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Tsuneo Hirano, Umpei Nagashima & Per Jensen. (2018) Computational molecular spectroscopy of NCS: Electronic properties and ro-vibrationally averaged structure . Journal of Molecular Spectroscopy 346, pages 4-12.
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Jens Freund, S.C. Galleguillos Kempf, Per Jensen, Umpei Nagashima & Tsuneo Hirano. (2018) Computational spectroscopy of NCS in the Renner-degenerate electronic state . Journal of Molecular Spectroscopy 345, pages 31-38.
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Bing Jin, Dennis J. Clouthier & Riccardo Tarroni. (2017) A stimulated emission study of the ground state bending levels of BH2 through the barrier to linearity and ab initio calculations of near-spectroscopic accuracy . The Journal of Chemical Physics 147:12.
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B. Ostojić, P. Schwerdtfeger, P.R. Bunker & Per Jensen. (2016) An ab initio study of SbH2 and BiH2: The Renner effect, spin–orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2. Journal of Molecular Spectroscopy 330, pages 130-141.
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A. A. Ijagbuji, E. V. Poshtarëva, A. N. Reisser, V. V. Schwarzkopf, T. C. Philips, M. B. Jefferey, W. W. McCarthy & I. I. Zakharov. 2016. Pathways to Modern Physical Chemistry. Pathways to Modern Physical Chemistry 319 340 .
Ivo Forsung Chi Mbapeh, Sarah C. Galleguillos Kempf & Per Jensen. (2015) Spectroscopic Potential Energy Surfaces for the 1  2 A′, 2  2 A′, and 1  2 A″ Electronic States of BeOH . The Journal of Physical Chemistry A 119:39, pages 10112-10123.
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Fumie X. Sunahori, Mohammed Gharaibeh, Dennis J. Clouthier & Riccardo Tarroni. (2015) BH2 revisited: New, extensive measurements of laser-induced fluorescence transitions and ab initio calculations of near-spectroscopic accuracy . The Journal of Chemical Physics 142:17.
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Mohammed A. Gharaibeh, Ramya Nagarajan, Dennis J. Clouthier & Riccardo Tarroni. (2015) An experimental and theoretical study of the electronic spectrum of the HBCl free radical. The Journal of Chemical Physics 142:1.
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Roman I. Ovsyannikov, Tsuneo Hirano & Per Jensen. (2013) The Renner Effect in the X̃ 2 A″ and à 2 A′ Electronic States of HSO/HOS . The Journal of Physical Chemistry A 117:50, pages 13450-13464.
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Song Bin Zhang, Jian Guo Wang, R. K. Janev & Xiang Jun Chen. (2010) Electron collisions with the BH radical using the -matrix method . Physical Review A 82:6.
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Tsuneo Hirano, Umpei Nagashima, Gisbert Winnewisser & Per Jensen. (2010) Electronic structures and rovibronically averaged geometries of the X̃ A6i′ and Ã A6i″ states of FeOH. The Journal of Chemical Physics 132:9.
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Tsuneo Hirano, P.R. Bunker, Serguei Patchkovskii, Umpei Nagashima & Per Jensen. (2009) The predicted spectrum of FeOH in its Renner-degenerate and electronic states. Journal of Molecular Spectroscopy 256:1, pages 45-52.
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Tsuneo Hirano, Rei Okuda, Umpei Nagashima & Per Jensen. (2008) Computational molecular spectroscopy for NiCN: Large-amplitude bending motion. Journal of Molecular Spectroscopy 250:1, pages 33-43.
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V. G. Solomonik & A. Yu. Yachmenev. (2008) Ab initio study of rovibronic energies of the CH 2 + molecular ion. Optics and Spectroscopy 104:6, pages 818-824.
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Tsuneo Hirano, Rei Okuda, Umpei Nagashima, Kiyoshi Tanaka & Per Jensen. (2008) Ab initio molecular orbital study of ground and low-lying electronic states of NiCN. Chemical Physics 346:1-3, pages 13-22.
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Tsuneo Hirano, Rei Okuda, Umpei Nagashima, Yoshihiro Nakashima, Keiichi Tanaka & Per Jensen. (2007) A theoretical study of BrCN+ in the 2Π electronic ground state: Large amplitude bending motion. Journal of Molecular Spectroscopy 243:2, pages 202-218.
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Tsuneo Hirano, Michiko Amano, Yukari Mitsui, Sachiko S. Itono, Rei Okuda, Umpei Nagashima & Per Jensen. (2007) A theoretical study of FeCN in the 6Δ electronic ground state. Journal of Molecular Spectroscopy 243:2, pages 267-279.
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S.N. Yurchenko, W. Thiel, Per Jensen & P.R. Bunker. (2006) Rotation–vibration energy level clustering in the ground electronic state of PH2. Journal of Molecular Spectroscopy 239:2, pages 160-173.
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P.R. Bunker, R. Guérout, Z.J. Jakubek, Per Jensen & S.N. Yurchenko. (2006) The rovibronic energies of the SiNSi radical in its electronic state. Journal of Molecular Structure 795:1-3, pages 9-13.
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Tina Erica Odaka, Per Jensen & Tsuneo Hirano. (2006) The double Renner effect: A theoretical study of the MgNC/MgCN isomerization in the 2Π electronic state. Journal of Molecular Structure 795:1-3, pages 14-41.
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S N Yurchenko, P R Bunker, W P Kraemer & P Jensen. (2004) The spectrum of singlet SiH 2 . Canadian Journal of Chemistry 82:6, pages 694-708.
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Ivan Černušák, Alena Zavažanová, Juraj Raab & Pavel Neogrády. (2003) Group IIIa Hydrides XH2 and XH2- (X = B, Al, Ga): Electron Affinities and Singlet-Triplet Splittings Revisited. Collection of Czechoslovak Chemical Communications 68:1, pages 75-88.
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P.R Bunker, W.P Kraemer, Per Jensen, Yu-Chang Lee & Yuan-Pern Lee. (2002) The Matrix Isolation Spectrum of the CH2+ Ion. Journal of Molecular Spectroscopy 216:2, pages 419-423.
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Tina Erica Odaka, Tsuneo Hirano & Per Jensen. (2002) A Theoretical Study of Atilde2Π MgCN. Journal of Molecular Spectroscopy 216:2, pages 379-396.
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Per Jensen, Tina Erica Odaka, W.P. Kraemer, Tsuneo Hirano & P.R. Bunker. (2002) The Renner effect in triatomic molecules with application to CH2+, MgNC and NH2. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 58:4, pages 763-794.
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Tina Erica Odaka, Tsuneo Hirano & Per Jensen. (2002) An ab Initio Study of the Ã2Π State and the Ã2Π←X̃2Σ+ Electronic Transition of MgNC. Journal of Molecular Spectroscopy 211:1, pages 147-161.
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S.N. Yurchenko, Per Jensen, Yan Li, R.J. Buenker & P.R. Bunker. (2001) The Near Ultraviolet Band System of Singlet Methylene. Journal of Molecular Spectroscopy 208:1, pages 136-143.
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P.R. Bunker, M.C. Chan, W.P. Kraemer & P. Jensen. (2001) Predicted rovibronic spectra of CH2+ and CD2+. Chemical Physics Letters 341:3-4, pages 358-362.
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P Jensen, R J Buenker, J -P Gu, G Osmann & P R Bunker. (2001) Refined potential-energy surfaces for the 2 A " and à 2 A' electronic states of the HO 2 molecule . Canadian Journal of Physics 79:2-3, pages 641-652.
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Kaori Kobayashi, Leah D. Pride & Trevor J. Sears. (2000) Absorption Spectroscopy of Singlet CH 2 near 9500 cm -1 . The Journal of Physical Chemistry A 104:45, pages 10119-10124.
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Gerald Osmann, P.R. Bunker, W.P. Kraemer & Per Jensen. (2000) Coulomb explosion imaging: the CH2+, H2O+ and NH2+ ions as benchmarks. Chemical Physics Letters 318:6, pages 597-606.
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J.-P. Gu, G. Hirsch, R.J. Buenker, M. Brumm, G. Osmann, P.R. Bunker & P. Jensen. (2000) A theoretical study of the absorption spectrum of singlet CH 2. Journal of Molecular Structure 517-518, pages 247-264.
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Gerald Osmann, P.R. Bunker, Per Jensen, Robert J. Buenker, Jian-ping Gu & Gerhard Hirsch. (1999) A Theoretical Investigation of the Renner Interactions and Magnetic Dipole Transitions in the ÖX̃ Electronic Band System of HO2. Journal of Molecular Spectroscopy 197:2, pages 262-274.
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Gerald Osmann, P.R. Bunker, W.P. Kraemer & Per Jensen. (1999) Coulomb explosion imaging and the CH2+ molecule. Chemical Physics Letters 309:3-4, pages 299-306.
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. 1999. Advances in Chemical Physics. Advances in Chemical Physics 253 330 .
David Feller, David A. Dixon & Kirk A. Peterson. (1998) Heats of Formation of Simple Boron Compounds. The Journal of Physical Chemistry A 102:35, pages 7053-7059.
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Gerald Osmann, P.R. Bunker, Per Jensen & W.P. Kraemer. (1997) A theoretical calculation of the absorption spectrum of CH2+. Chemical Physics 225:1-3, pages 33-54.
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Gerald Osmann, P.R. Bunker, Per Jensen & W.P. Kraemer. (1997) Anab InitioStudy of the NH2+Absorption Spectrum. Journal of Molecular Spectroscopy 186:2, pages 319-334.
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Jan M.L. Martin. (1997) Benchmark ab initio calculations of the total atomization energies of the first-row hydrides AHn (A = LiF). Chemical Physics Letters 273:1-2, pages 98-106.
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