3. Oi T (2000) Ab initio molecular orbital calculations of reduced partition function ratios of
polyboric acids and polyborate anions. Z Naturforsch A 55:623–628
4. Oi T, Yanase S (2001) Calculations of reduced partition function ratios of hydrated
monoborate anion by the ab initio molecular orbital theory. J Nucl Sci Tech 38:429–432
5. Zeebe RE (2005) Stable boron isotope fractionation between dissolved B(OH) 3 and B(OH) 4
− .
Geochim Cosmochim Acta 69:2753–2766
6. Liu Y, Tossell JA (2005) Ab initio molecular orbital calculations for boron isotope
fractionation on boric acids and borates. Geochim Cosmochim Acta 69:3995–4006
7. Tossell JA (2005) Boric acid, “carbonic” acid, and N-containing oxyacids in aqueous
solution: ab initio studies of structure, pKa, NMR shifts, and isotopic fractionation. Geochim
Cosmochim Acta 69:5647–5658
8. Rustad JR, Bylaska EJ (2007) Ab initio calculation of isotopic fractionation in B(OH) 3 (aq)
and B(OH) 4
− (aq). J Am Chem Soc 129:2222–2223
9. Rustad JR, Bylaska EJ, Jackson VE, Dixon DA (2010) Calculation of boron-isotope
fractionation between B(OH) 3 (aq) and B(OH) 4 -(aq). Geochim Cosmochim Acta 74:2843–
2850
10. Zeebe RE, Sanyal A, Ortiz JD, Wolf-Gladrow DA (2001) A theoretical study of the kinetics
of the boric acid-borate equilibrium in seawater. Marine Chem 73:113–124
11. Kracek FC, Morey GW, Merwin HE (1938) The system, water-boron oxide. Am J Sci A
35:143–171
12. Blasdale WC, Slansky CM (1939) The solubility curves of boric acid and the borates of
sodium. J Am Chem Soc 61:917–920
13. Berger SV (1953) The crystal structure of boron oxide. Acta Chem Scand 7:611–622
14. Strong SL, Kaplow R (1968) The structure of crystalline B 2 O 3 . Acta Crystallogr B 24:1032–
1036
15. Gurr GE, Montgomery PW, Knutson CD, Gorres BT (1970) The crystal structure of trigonal
diboron trioxide. Acta Crystallogr B 26:906–915
16. Effenberger H, Lengauer CL, Parthe E (2001) Trigonal B 2 O 3 with higher space-group
symmetry: results of a reevaluation. Monat Chem 132:1515–1517
17. Prewitt CT, Shannon RD (1968) Crystal structure of a high-pressure form of B 2 O 3 . Acta
Crystallogr B 24:869–874
18. Zachariasen WH (1934) The crystal lattice of boric acid, BO 3 H 3 . Z Kristallogr 88:150–161
19. Cowley JM (1953) Structure analysis of single crystals by electron diffraction. II. Disordered
boric acid structure. Acta Crystallogr 6:522–529
20. Zachariasen WH (1954) The precise structure of orthoboric acid. Acta Crystallogr 7:305–310
21. Shuvalov RR, Burns PC (2003) A new polytype of orthoboric acid, H 3 BO 3 -3T1. Acta
Crystallogr C 59:i47–i49
22. Tazaki H (1940) Single crystals of metaboric acid. J Sci Hiroshima Univ A 10:37–54
23. Tazaki H (1940) The structure of orthorhombic metaboric acid, HBO 2 (a). J Sci Hiroshima
Univ A 10:55–61
24. Peters CR, Milberg ME (1964) The refined structure of orthorhombic metaboric acid. Acta
Crystallogr 17:229–234
25. Zachariasen WH (1952) A new analytical method for solving complex crystal structures. Acta
Crystallogr 5:68–73
26. Zachariasen WH (1963) The crystal structure of monoclinic metaboric acid. Acta Crystallogr
16:385–389
27. Freyhardt CC, Wiebcke M, Felsche J (2000) The monoclinic and cubic phases of metaboric
acid (precise redeterminations). Acta Crystallogr C 56:276–278
28. Zachariasen WH (1963) The crystal structure of cubic metaboric acid. Acta Crystallogr
16:380–384
29. Konig H, Hoppe R (1977) Zur Kenntnis von Na 3 BO 3 . Z Anorg Allg Chem 434:225–232
30. Menchetti S, Sabelli C (1982) Structure of hydrated sodium borate Na 2 [BO 2 (OH)]. Acta
Crystallogr B 38:1282–1284
An Ab Initio Study of Boric Acid, Borate …
175
polyboric acids and polyborate anions. Z Naturforsch A 55:623–628
4. Oi T, Yanase S (2001) Calculations of reduced partition function ratios of hydrated
monoborate anion by the ab initio molecular orbital theory. J Nucl Sci Tech 38:429–432
5. Zeebe RE (2005) Stable boron isotope fractionation between dissolved B(OH) 3 and B(OH) 4
− .
Geochim Cosmochim Acta 69:2753–2766
6. Liu Y, Tossell JA (2005) Ab initio molecular orbital calculations for boron isotope
fractionation on boric acids and borates. Geochim Cosmochim Acta 69:3995–4006
7. Tossell JA (2005) Boric acid, “carbonic” acid, and N-containing oxyacids in aqueous
solution: ab initio studies of structure, pKa, NMR shifts, and isotopic fractionation. Geochim
Cosmochim Acta 69:5647–5658
8. Rustad JR, Bylaska EJ (2007) Ab initio calculation of isotopic fractionation in B(OH) 3 (aq)
and B(OH) 4
− (aq). J Am Chem Soc 129:2222–2223
9. Rustad JR, Bylaska EJ, Jackson VE, Dixon DA (2010) Calculation of boron-isotope
fractionation between B(OH) 3 (aq) and B(OH) 4 -(aq). Geochim Cosmochim Acta 74:2843–
2850
10. Zeebe RE, Sanyal A, Ortiz JD, Wolf-Gladrow DA (2001) A theoretical study of the kinetics
of the boric acid-borate equilibrium in seawater. Marine Chem 73:113–124
11. Kracek FC, Morey GW, Merwin HE (1938) The system, water-boron oxide. Am J Sci A
35:143–171
12. Blasdale WC, Slansky CM (1939) The solubility curves of boric acid and the borates of
sodium. J Am Chem Soc 61:917–920
13. Berger SV (1953) The crystal structure of boron oxide. Acta Chem Scand 7:611–622
14. Strong SL, Kaplow R (1968) The structure of crystalline B 2 O 3 . Acta Crystallogr B 24:1032–
1036
15. Gurr GE, Montgomery PW, Knutson CD, Gorres BT (1970) The crystal structure of trigonal
diboron trioxide. Acta Crystallogr B 26:906–915
16. Effenberger H, Lengauer CL, Parthe E (2001) Trigonal B 2 O 3 with higher space-group
symmetry: results of a reevaluation. Monat Chem 132:1515–1517
17. Prewitt CT, Shannon RD (1968) Crystal structure of a high-pressure form of B 2 O 3 . Acta
Crystallogr B 24:869–874
18. Zachariasen WH (1934) The crystal lattice of boric acid, BO 3 H 3 . Z Kristallogr 88:150–161
19. Cowley JM (1953) Structure analysis of single crystals by electron diffraction. II. Disordered
boric acid structure. Acta Crystallogr 6:522–529
20. Zachariasen WH (1954) The precise structure of orthoboric acid. Acta Crystallogr 7:305–310
21. Shuvalov RR, Burns PC (2003) A new polytype of orthoboric acid, H 3 BO 3 -3T1. Acta
Crystallogr C 59:i47–i49
22. Tazaki H (1940) Single crystals of metaboric acid. J Sci Hiroshima Univ A 10:37–54
23. Tazaki H (1940) The structure of orthorhombic metaboric acid, HBO 2 (a). J Sci Hiroshima
Univ A 10:55–61
24. Peters CR, Milberg ME (1964) The refined structure of orthorhombic metaboric acid. Acta
Crystallogr 17:229–234
25. Zachariasen WH (1952) A new analytical method for solving complex crystal structures. Acta
Crystallogr 5:68–73
26. Zachariasen WH (1963) The crystal structure of monoclinic metaboric acid. Acta Crystallogr
16:385–389
27. Freyhardt CC, Wiebcke M, Felsche J (2000) The monoclinic and cubic phases of metaboric
acid (precise redeterminations). Acta Crystallogr C 56:276–278
28. Zachariasen WH (1963) The crystal structure of cubic metaboric acid. Acta Crystallogr
16:380–384
29. Konig H, Hoppe R (1977) Zur Kenntnis von Na 3 BO 3 . Z Anorg Allg Chem 434:225–232
30. Menchetti S, Sabelli C (1982) Structure of hydrated sodium borate Na 2 [BO 2 (OH)]. Acta
Crystallogr B 38:1282–1284
An Ab Initio Study of Boric Acid, Borate …
175