Theoretical study with dipole moment calculation of new electronic states of the molecule BF
Source abstract
Abstract
Abstract The potential energy curves for the 45 singlet, triplet, and quintet electronic states in the representation 2s+1 Λ (+/-) of the BF molecule have been investigated using the complete active space self-consistent field (CASSCF) method with multireference configuration interaction (MRCI). The internuclear distance R e , the harmonic frequency ω e , the static dipole moment μ, the rotational constants B e , and the electronic transition energy with respect to the ground state T e have been calculated for the considered electronic states. The comparison between the values of the present work and those available in the literature for several electronic states shows a very good agreement. Twelve electronic states of BF molecule are reported here for the first time that are not yet observed experimentally.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: Advanced Chemical Physics Studies · Advanced Physical and Chemical Molecular Interactions · Molecular Junctions and Nanostructures
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Faculty of Science, Beirut Arab University, P.O. Box 11-5020, Riad El Solh, Beirut 1107 2809, Lebanon
Khalifa University, P.O. Box 573, Sharjah, United Arab Emirates
References (52)
Show source-provided references
1. Onaka R. Study of the A1Π→X1Σ+ bands of B11F with a vacuum echelle spectrograph. J. Chem. Phys. 1957, 27, 374.10.1063/1.1743731 ↗
2. Czarny J, Felenbok P. Rotational analysis of the band at 14,900 cm-1 of A3Σ–3Σ system of the BF molecule. Chem. Phys. Lett. 1968, 2, 533–535.10.1016/0009-2614(63)80006-8 ↗
3. Lefebvre-Brion H, Moser CM. Calculation of Rydberg levels in NO and BF. J. Mol. Spectrosc. 1965, 15, 211–219.10.1016/0022-2852(65)90037-8 ↗
4. Krishnamachari SLNG, Singh M. Curr. Sci. (India) 1965, 34, 655.
5. Caton RB, Douglas AE. Electronic spectrum of the BF molecule. Can. J. Phys. 1970, 48, 432–452.10.1139/p70-058 ↗
6. Murad E, Hildenbrand DL, Main RP. Dissociation energies of group IIIA monofluorides – the possibility of potential maxima in their excited Π states. J. Chem. Phys. 1966, 45, 263.10.1063/1.1727320 ↗
7. Witt WP, Barrow RF. The heat of sublimation of aluminium trifluoride and the heat of formation of aluminium monofluoride. Trans. Faraday Soc. 1959, 55, 730–735.10.1039/tf9595500730 ↗
8. Lovas FJ, Johnson DR. Microwave spectrum of BF. J. Chem. Phys. 1971, 55, 41.10.1063/1.1675537 ↗
9. Le Floch AC, Lebreton J, Launay F, Ferran J, Rostas J. Reanalysis of the A to K emission system of 11BF. J. Phys. B 1980, 13, 3989.10.1088/0022-3700/13/20/012 ↗
10. Nakanaga T, Takeo H, Kondo S, Matsumura C. Infrared diode laser spectrum of 11BF by the pulse discharge modulation method. Chem. Phys. Lett. 1985, 114, 88–91.10.1016/0009-2614(85)85061-2 ↗
11. Bredohl H, Dubois I, Mélen F. Singlet and triplet states of BF. J. Mol. Spectrosc. 1988, 129, 145–150.10.1016/0022-2852(88)90265-2 ↗
12. Cazzoli G, Cludi L, Degli Esposti C, Dove L. The millimeter and submillimeter-wave spectrum of boron monofluoride: equilibrium structure. J. Mol. Spectrosc. 1989, 134, 159–167.10.1016/0022-2852(89)90138-0 ↗
13. Zhang K-Q, Guo B, Braun V, Dulick M, Bernath PF. Infrared emission spectroscopy of BF and AlF. J. Mol. Spectrosc. 1995, 170, 82–93.10.1006/jmsp.1995.1058 ↗
14. Ransil BJ. Studies in molecular structure. I. Scope and summary of the diatomic molecule program. Rev. Mod. Phys. 1960, 32, 239.10.1103/RevModPhys.32.239 ↗
15. Fraga S, Ransil BJ. Studies in molecular structure. VII. Limited configuration interaction for selected first-row diatomics. J. Chem. Phys. 1962, 36, 1127.10.1063/1.1732704 ↗
16. Nesbet RK. Electronic structure of N2, CO, and BF. J. Chem. Phys. 1964, 40, 3619.10.1063/1.1725063 ↗
17. Huo WM. Electronic structure of CO and BF. J. Chem. Phys. 1965, 43, 624.10.1063/1.1696786 ↗
18. Yoshimine M, McLean AD. Int. J. Quantum Chem. 1967, IS, 313.
19. Sadlej AJ. Molecular electric polarizabilities. Theor. Chim. Acta (Berlin) 1978, 47, 205–216.10.1007/BF00577162 ↗
20. Laaksonen L, Sundholm D, Pykkö P. Two-dimensional, fully numerical molecular calculations. IV. Hartree–Fock–Slater results on second-row diatomic molecules. Int. J. Quantum Chem. 1985, 27, 601–612.10.1002/qua.560270509 ↗
21. da Costa HFM, Simas AM, Smith NH Jr., Trsic M. The generator coordinate Hartree–Fock method for molecular systems. Near Hartree–Fock limit calculations for N2, CO and BF. Chem. Phys. Lett. 1992, 192, 195–198.10.1016/0009-2614(92)85451-F ↗
22. Huzinaga S, Miyoshi E, Sekiya M. Electric dipole polarity of diatomic molecules. J. Comput. Chem. 1993, 14, 1440–1445.10.1002/jcc.540141205 ↗
23. McDowell SAC, Buckingham AD. On the correlation between bond-length change and vibrational frequency shift in hydrogen-bonded complexes: a computational study of Y···HCl dimers (Y=N2, CO, BF). J. Am. Chem. Soc. 2005, 127, 15515–15520.10.1021/ja0543651 ↗
24. McDowell SAC, Buckingham AD. Cooperative and diminutive hydrogen bonding in Y–HCN–HCN and NCH–Y–HCN trimers(Y=BF,CO,N2). J. Chem. Phys. 2010, 132, 064303.10.1063/1.3297894 ↗
25. Kurtz HA, Jordan KD. Properties of the X 1Σ state of BF. Chem. Phys. Lett. 1981, 81, 104–109.10.1016/0009-2614(81)85336-5 ↗
26. Rosmus P, Werner H-J, Grimm M. Ab initio calculations of infrared transition rates in the ground states of BF and BF+. Chem. Phys. Lett. 1982, 92, 250–256.10.1016/0009-2614(82)80270-4 ↗
27. Botschwina P. Spectroscopic properties of BH, BF, and HBF+ calculated by SCEP-CEPA. J. Mol. Spectrosc. 1986, 118, 76–87.10.1016/0022-2852(86)90225-0 ↗
28. Peterson KA, Woods RC. An ab initio investigation of the spectroscopic properties of BCl, CS, CCl+, BF, CO, CF+, N2, CN–, and NO+. J. Chem. Phys. 1987, 87, 4409.10.1063/1.452852 ↗
29. Honigmann M, Hirsch G, Buenker RJ. Theoretical study of the optical and generalized oscillator strengths for transitions between low-lying electronic states of the BF molecule. Chem. Phys. 1993, 172, 59–71.10.1016/0301-0104(93)80106-J ↗
30. Mérawa M, Bégué D, Rérat M, Pouchan C. Dynamic polarizability and hyperpolarizability for the 14 electron molecules CO and BF. Chem. Phys. Lett. 1997, 280, 203–211.10.1016/S0009-2614(97)01113-5 ↗
31. Martin JML, Taylor PR. Solvent effect on rotational motion of perchlorate ion. J. Phys. Chem. A 1998, 102, 2995–3002.10.1021/jp972638b ↗
32. Bauschlicher CW Jr., Ricca A. Accurate heats of formation for BFn, BFn+, BCln, and BCln+ for n=1–3. J. Phys. Chem. A 1999, 103, 4313–4318.10.1021/jp9903662 ↗
33. Feller D, Sordo JA. Performance of CCSDT for diatomic dissociation energies. J. Chem. Phys. 2000, 113, 485.10.1063/1.481827 ↗
34. Irikura KK, Johnson RD III, Hudgens JW. Electronic structure of BCl determined by ab initio calculations and resonance-enhanced multiphoton ionization spectroscopy. J. Phys. Chem. A 2000, 104, 3800–3805.10.1021/jp994011u ↗
35. McDowell SAC, Buckingham AD. Cooperative and diminutive hydrogen bonding in Y–HCN–HCN and NCH–Y–HCN trimers(Y=BF,CO,N2). J. Chem. Phys. 2010, 132, 064303.10.1063/1.3297894 ↗
36. Chakrabarti K, Schneider IF, Tennyson J. Electron collisions with BF+: bound and continuum states of BF. J. Phys. B 2011, 44, 055203.10.1088/0953-4075/44/5/055203 ↗
37. Magoulas I, Kalemos A, Mavridis A. An ab initio study of the electronic structure of BF and BF+. J. Chem. Phys. 2013, 138, 104312.10.1063/1.4793738 ↗
38. Taher-Mansour F, Allouche AR, Korek M. Theoretical electronic structure of the lowest-lying states of ScCl molecule below 22, 500 cm-1. J. Mol. Spectrosc. 2008, 248, 61–65.10.1016/j.jms.2007.11.012 ↗
39. Korek M, Kontar S, Taher-Mansour F, Allouche AR. Theoretical electronic structure of the molecule ScI. Int. J. Quant. Chem. 2009, 109, 236–242.10.1002/qua.21779 ↗
40. Hamdan A, Korek M. Theoretical calculation of the low-lying sextet electronic states of CrF molecule. Chem. Phys. 2010, 369, 13–18.10.1016/j.chemphys.2010.01.023 ↗
41. Hamdan A, Korek M. Theoretical study with vibration–rotation and dipole moment calculations of quartet states of the CrCl molecule. Int. Quant. Chem. 2011, 111, 2960.10.1002/qua.22602 ↗
42. Fahs H, Korek M, Allouche AR, Aubert-Frecon M. Theoretical electronic structure of the lowest-lying states of the LaCl molecule. Chem. Phys. 2004, 299, 97–103.10.1016/j.chemphys.2003.12.009 ↗
43. Badreddine K, El-Kork N, Korek M. Electronic structure with rovibrationl and dipole moment study of the NiO molecule. J. Mod. Phys. 2012, 3, 839.10.4236/jmp.2012.38110 ↗
44. Fahs H, Korek M, Allouche AR, Aubert-Frecon M. Theoretical electronic structure of the lowest-lying states of the LaF molecule. J. Chem. Phys. 2002, 117, 3715.10.1063/1.1493769 ↗
45. Farhat A, Korek M, Marques MAL, Abdul-Al SN. Ab initio calculation of the low-lying electronic states of the ZrN molecule. Can. J. Chem. 2012, 90, 631–639.10.1139/v2012-036 ↗
46. Korek M, El-Kork N, Moussa AN, Bentiba A. Theoretical study with rovibrational and dipole moment calculation of the LaO molecule. Chem. Phys. Lett. 2013, 575, 115–121.10.1016/j.cplett.2013.05.006 ↗
47. MOLPRO is a package of ab initio programs written by Werner HJ, Knowles PJ, Knizia G, Manby FR, Schütz M, Celani P, Korona T, Lindh R, Mitrushenkov A, Rauhut G, Shamasundar KR, Adler TB, Amos RD, Bernhardsson A, Berning A, Cooper DL, Deegan MJO, Dobbyn AJ, Eckert F, Goll E, Hampel C, Hesselmann A, Hetzer G, Hrenar T, Jansen G, Köppl C, Liu Y, Lloyd AW, Mata RA, May AJ, McNicholas SJ, Meyer W, Mura ME, Nicklaß A, O’Neill DP, Palmieri P, Peng D, Pflüger K, Pitzer R, Reiher M, Shiozaki T, Stoll H, Stone AJ, Tarroni R, Thorsteinsson T, Wang M. Available at: http://www.molpro.net/info/users.
48. Allouche AR. Gabedit – A graphical user interface for computational chemistry softwares. J. Comput. Chem. 2011, 32, 174–182.10.1002/jcc.21600 ↗
49. Zhang K-Q, Guo B, Braun V, Dulick M, Bernath PF. Infrared emission spectroscopy of BF and AlF. J. Mol. Spectrosc. 1995, 170, 82–93.10.1006/jmsp.1995.1058 ↗
50. Omar Sinnokrot M, Sherrill CD. Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules. J. Chem. Phys. 2001, 115, 2439.10.1063/1.1386412 ↗
51. De-Heng S, Xiang-Hong N, Jin-Feng S, Zun-Lue Z. Acta Phys. Sin. 2012, 61, 093105.10.7498/aps.61.093105 ↗
52. Huber KP, Herzberg G. Constants of diatomic molecules. In NIST Chemistry WebBook, NIST Standard Reference Database Number 69, Linstrom, PJ, Mallard, WG, Eds., National Institute of Standards and Technology: Gaithersburg, MD, 2012. See http://webbook.nist.gov (data prepared by J. W. Gallagher and R. D. Johnson III).