Zero point vibration energies for He–H
+
, He–H and He–H
− moleds, were 4.58,
0.0467 and 0.0208 kcal/mol, respectively. In He–H
+ model, it is much smaller than
dissociation energy. It shows that optimized structure is much stabilized, because
hydrogen is kept fixed at optimized structure. It is concluded that helium can be
strongly bounded with positive hydrogen. On the other hand, zero point vibration
energies are larger than dissociation energies in He–H and He–H
− models. In
addition, the dissociation energies are very small and no covalent bonding is
formed.
4 Conclusions
From chemical bonding rule, it was found that helium 1s orbital and hydrogen 1s
orbital forms the stable covalent bonding in He–H
+ model. Zero point vibration
energy was estimated to be 4.58 kcal/mol. It is much smaller than dissociation
energy (46.9 kcal/mol). On the other hand, no covalent bonding is formed, and the
small dissociation energy is given in He–H and He–H
− models. Helium is weakly
bound with hydrogen.
Acknowledgements This work was supported by the Research Council of Norway
(RCN) through CoE Grant No. 179568/V30 (CTCC) and through NOTUR Grant No. NN4654 K
for HPC resources. The author would like to thank Prof. Trygve Helgaker and Prof. Josef Paldus
for valuable comments.
References
1. Lange KK, Tellgren EI, Hoffmann MR, Helgaker T (2012) Science 337:327
2. Tellgren EI, Reine SS, Helgaker T (2012) Phys Chem Chem Phys 14:9492
3. Tao J, Perdew JP (2005) J Chem Phys 122:114102
4. Zhao Y, Truhlar DG (2006) J Phys Chem A 110:5121
5. Kamiya M, Tsuneda T, Hirao K (2002) J Chem Phys 117:6010
6. Lotrich VF, Bartrett RJ, Grabowski I (2005) Chem Phys Lett 405:43
7. Snook I, Per MC, Russo SP (2008) J Chem Phys 129:164109
8. Allen MJ, Tozer DJ (2002) J Chem Phys 117:11113
9. Onishi T (2016) J Chin Chem Soc 63:83
10. Onishi T (2016) AIP Conf Proc 1790:02002
11. Onishi T (2012) Adv Quant Chem 64:31
12. Onishi T (2015) Adv Quant Chem 70:31
13. Helgaker T, Jorgensen P, Olsen J (2000) Molecular electronic-structure theory. Wiley, p 648
14. Bartlett R, Musial M (2007) Rev Mod Phys 79:291
15. Woon DE, Dunning TH Jr (1994) J Chem Phys 100:2975
16. Gaussian 09, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR,
Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X,
Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M,
Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H,
Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E,
210
T. Onishi
+
, He–H and He–H
− moleds, were 4.58,
0.0467 and 0.0208 kcal/mol, respectively. In He–H
+ model, it is much smaller than
dissociation energy. It shows that optimized structure is much stabilized, because
hydrogen is kept fixed at optimized structure. It is concluded that helium can be
strongly bounded with positive hydrogen. On the other hand, zero point vibration
energies are larger than dissociation energies in He–H and He–H
− models. In
addition, the dissociation energies are very small and no covalent bonding is
formed.
4 Conclusions
From chemical bonding rule, it was found that helium 1s orbital and hydrogen 1s
orbital forms the stable covalent bonding in He–H
+ model. Zero point vibration
energy was estimated to be 4.58 kcal/mol. It is much smaller than dissociation
energy (46.9 kcal/mol). On the other hand, no covalent bonding is formed, and the
small dissociation energy is given in He–H and He–H
− models. Helium is weakly
bound with hydrogen.
Acknowledgements This work was supported by the Research Council of Norway
(RCN) through CoE Grant No. 179568/V30 (CTCC) and through NOTUR Grant No. NN4654 K
for HPC resources. The author would like to thank Prof. Trygve Helgaker and Prof. Josef Paldus
for valuable comments.
References
1. Lange KK, Tellgren EI, Hoffmann MR, Helgaker T (2012) Science 337:327
2. Tellgren EI, Reine SS, Helgaker T (2012) Phys Chem Chem Phys 14:9492
3. Tao J, Perdew JP (2005) J Chem Phys 122:114102
4. Zhao Y, Truhlar DG (2006) J Phys Chem A 110:5121
5. Kamiya M, Tsuneda T, Hirao K (2002) J Chem Phys 117:6010
6. Lotrich VF, Bartrett RJ, Grabowski I (2005) Chem Phys Lett 405:43
7. Snook I, Per MC, Russo SP (2008) J Chem Phys 129:164109
8. Allen MJ, Tozer DJ (2002) J Chem Phys 117:11113
9. Onishi T (2016) J Chin Chem Soc 63:83
10. Onishi T (2016) AIP Conf Proc 1790:02002
11. Onishi T (2012) Adv Quant Chem 64:31
12. Onishi T (2015) Adv Quant Chem 70:31
13. Helgaker T, Jorgensen P, Olsen J (2000) Molecular electronic-structure theory. Wiley, p 648
14. Bartlett R, Musial M (2007) Rev Mod Phys 79:291
15. Woon DE, Dunning TH Jr (1994) J Chem Phys 100:2975
16. Gaussian 09, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR,
Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X,
Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M,
Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H,
Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E,
210
T. Onishi