Chem. J. Chinese Universities ›› 2021, Vol. 42 ›› Issue (7): 2286.doi: 10.7503/cjcu20210138
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SARWONO Yanoar Pribadi1,2,4, UR RAHMAN Faiz1, ZHAO Rundong3, ZHANG Ruiqin1,2,4()
Received:
2021-03-03
Online:
2021-07-10
Published:
2021-05-20
Contact:
ZHANG Ruiqin
E-mail:rqzhang@csrc.ac.cn
Supported by:
CLC Number:
TrendMD:
SARWONO Yanoar Pribadi, UR RAHMAN Faiz, ZHAO Rundong, ZHANG Ruiqin. Solutions of Atomic and Molecular Schrödinger Equations with One-dimensional Function Approach[J]. Chem. J. Chinese Universities, 2021, 42(7): 2286.
Atom/Ion | h/bohr | r0/bohr | Ground state energy/eV | ||
---|---|---|---|---|---|
1D function approach | Exact energy | Error energyb | |||
H | 0.04 | 15.96 | -13.5948 | -13.6057 | 0.0109 |
He+ | 0.02 | 7.98 | -54.3929 | -54.4228 | 0.0299 |
Li2+ | 0.01 | 3.99 | -122.3615 | -122.4513 | 0.0898 |
Be3+ | 0.01 | 3.99 | -217.5932 | -217.6912 | 0.0980 |
Table 1 Ground state energy of the hydrogen atom and isoelectronic series obtained with the 1D function approach and the exact valuea
Atom/Ion | h/bohr | r0/bohr | Ground state energy/eV | ||
---|---|---|---|---|---|
1D function approach | Exact energy | Error energyb | |||
H | 0.04 | 15.96 | -13.5948 | -13.6057 | 0.0109 |
He+ | 0.02 | 7.98 | -54.3929 | -54.4228 | 0.0299 |
Li2+ | 0.01 | 3.99 | -122.3615 | -122.4513 | 0.0898 |
Be3+ | 0.01 | 3.99 | -217.5932 | -217.6912 | 0.0980 |
Atom/Ion | Repulsion energy/eV | Error to accurate energy/eV | |||
---|---|---|---|---|---|
HF/cc?pVQZ | 1D function approach | Accurate | HF/cc?pVQZ | 1D function approach | |
H- | 12.0873[ | 8.9226 | 8.4872[ | 3.6001 | 0.4354 |
He | 27.9135[ | 25.2876 | 25.7365[ | 2.1770 | 0.4489 |
Li+ | 44.9451[ | 41.6416 | 42.6593[ | 2.2858 | 1.0177 |
Be2+ | 61.9604[ | 58.4637 | 59.6175[ | 2.3429 | 1.1538 |
Table 2 Electron-electron effect present in the repulsion energy of the total energy component of the helium atom and its isoelectronic ions
Atom/Ion | Repulsion energy/eV | Error to accurate energy/eV | |||
---|---|---|---|---|---|
HF/cc?pVQZ | 1D function approach | Accurate | HF/cc?pVQZ | 1D function approach | |
H- | 12.0873[ | 8.9226 | 8.4872[ | 3.6001 | 0.4354 |
He | 27.9135[ | 25.2876 | 25.7365[ | 2.1770 | 0.4489 |
Li+ | 44.9451[ | 41.6416 | 42.6593[ | 2.2858 | 1.0177 |
Be2+ | 61.9604[ | 58.4637 | 59.6175[ | 2.3429 | 1.1538 |
Molecule | N | h/bohr | HF/cc?pVQZ | Ground state energy/eV | |
---|---|---|---|---|---|
1D function approach | Accurate energy | ||||
H | 400 | 0.03 | -16.3949[ | -16.3949 | -16.3976b |
H2 | 34 | 0.27 | -30.8441[ | -31.6169 | -31.9598c |
H | 34 | 0.27 | -33.4074[ | -34.2347 | -34.7354d |
He | 34 | 0.19 | -98.1869[ | -98.4808 | -100.1325e |
Table 3 Ground state energy of hydrogen molecule and ions and helium molecule ion obtained with the 1D function approacha
Molecule | N | h/bohr | HF/cc?pVQZ | Ground state energy/eV | |
---|---|---|---|---|---|
1D function approach | Accurate energy | ||||
H | 400 | 0.03 | -16.3949[ | -16.3949 | -16.3976b |
H2 | 34 | 0.27 | -30.8441[ | -31.6169 | -31.9598c |
H | 34 | 0.27 | -33.4074[ | -34.2347 | -34.7354d |
He | 34 | 0.19 | -98.1869[ | -98.4808 | -100.1325e |
Molecule | Equilibrium bond length/bohr | ||
---|---|---|---|
HF/cc?pVQZ | Present work | Accurate | |
H | 2.00 | 2.01 | 2.00 |
H2 | 1.39 | 1.38 | 1.40 |
H | 1.51 | 1.51 | 1.54 |
He22 + | 1.26 | 1.34 | 1.32 |
Table 4 Equilibrium bond length obtained with the 1D function approach, the HF, and the accurate method
Molecule | Equilibrium bond length/bohr | ||
---|---|---|---|
HF/cc?pVQZ | Present work | Accurate | |
H | 2.00 | 2.01 | 2.00 |
H2 | 1.39 | 1.38 | 1.40 |
H | 1.51 | 1.51 | 1.54 |
He22 + | 1.26 | 1.34 | 1.32 |
1 | Birkhoff G., The Numerical Solution of Elliptic Equations, SIAM, Philadelphia, 1971 |
2 | Young D. M., SIAM Review,1973, 15, 503—523 |
3 | Landau L. D., Lifshitz E. M., Quantum Mechanics: Non⁃Relativistic Theory, Pergamon Press, Oxford, UK, 1977 |
4 | Bartnik A. C., Efros A. L., Koh W. K., Murray C. B., Wise F. W., Phys. Rev. B, 2010, 82, 195313 |
5 | Charlier J. C., Blase X., Roche S., Rev. Mod. Phys., 2007, 79, 677 |
6 | Barford W., Electronic and Optical Properties of Conjugated Polymers, Oxford University Press, New York, 2013 |
7 | Boys S., Proc. R. Soc. London, Ser. A, 1960, 258, 402—411 |
8 | Singer K., Proc. R. Soc. London, Ser. A, 1960, 258, 412—420 |
9 | Ditchfield R., Hehre W. J., Pople J. A., J. Chem. Phys., 1971, 54, 724—728 |
10 | Hehre W. J., Ditchfield R., Pople J. A., J. Chem. Phys., 1972, 56, 2257—2261 |
11 | Van Lenthe E., Baerends E. J., J. Comput. Chem., 2003, 24, 1142—1156 |
12 | Te Velde G. T., Bickelhaupt F. M., Baerends E. J., Fonseca Guerra C., van Gisbergen S. J., Snijders J. G., Ziegler T., J. Comput. Chem., 2001, 22, 931—967 |
13 | Slater J. C., Quantum Theory of Molecules and Solids, McGraw⁃Hill, New York, 1963 |
14 | Thijssen J., Computational Physics, Cambridge University Press, Cambridge, 2007 |
15 | Hohenberg P., Kohn W., Phys. Rev., 1964, 136, B864 |
16 | Kohn W., Sham L. J., Phys. Rev., 1965, 140, A1133 |
17 | Hartree D., Math. Proc. Cambridge Philos. Soc., 1928, 24(1), 89—110 |
18 | Fock V., Z. Phys., 1930, 61, 126—148 |
19 | Gunnarsson O., Lundqvist B. I., Phys. Rev. B, 1976, 13, 4274 |
20 | Lee C., Yang W., Parr R. G., Phys. Rev. B, 1988, 37, 785—789 |
21 | Jones R. O., Gunnarsson O., Rev. Mod. Phys., 1989, 61, 689 |
22 | James H. M., Coolidge A. S., J. Chem. Phys., 1933, 1, 825—835 |
23 | Kolos W., Roothaan C. C. J., Rev. Mod. Phys., 1960, 32, 219—232 |
24 | Hylleraas E. A., Z. Phys., 1929, 54, 347 |
25 | Pekeris C. L., Phys. Rev., 1958, 112, 1649 |
26 | Drake G., Wu Q., Zhong Z., InModeling and Numerical Simulations, Springer, New York, 2008, 33—66 |
27 | Zhang R. Q., Deng C., Phys. Rev. A, 1993, 47, 71 |
28 | Nakashima H., Nakatsuji H., J. Chem. Phys., 2007, 127, 224104 |
29 | Korobov V., Phys. Rev. A, 2000, 61, 064503 |
30 | Drake G. W., Cassar M. M., Nistor R. A., Phys. Rev. A, 2002, 65, 054501 |
31 | Deng C., Zhang R. Q., Feng D., Int. J. Quantum Chem., 1993, 45, 385—390 |
32 | Zhang R. Q., Int. J. Quantum Chem., 1996, 59, 203—207 |
33 | Ur Rahman F., Zhao R., Sarwono Y. P., Zhang R. Q., Int. J. Quantum Chem., 2018, e25694 |
34 | Ur Rahman F., Sarwono Y. P., Zhang R. Q., Bull. Am. Phys. Soc., 2019, 64, A19.00004 |
35 | Jerke J., Poirier B., J. Chem. Phys., 2018, 148, 104101 |
36 | Sarwono Y. P., Ur Rahman F., Zhang R. Q., New J. Phys., 2020, 22, 093059 |
37 | Ur Rahman F., Sarwono Y. P., Zhang R. Q., AIP Adv., 2021, 11, 025228 |
38 | Coulson C. A., Longuet⁃Higgins H. C., Proc. R. Soc. London, Ser. A, 1947, 191, 39—60 |
39 | Coulson C. A., Longuet⁃Higgins H. C., Proc. R. Soc. London, Ser. A, 1947, 192, 16—32 |
40 | Becke A. D., J. Chem. Phys., 1988, 88, 2547—2553 |
41 | Mazziotti D. A., Phys. Rev. Lett., 2008, 101, 253002 |
42 | Fowles G., Am. J. Phys., 1962, 30, 308—309 |
43 | Beylkin G., Mohlenkamp M. J., SIAM J. Sci. Comput., 2005, 26, 2133—2159 |
44 | Loudon R., Proc. R. Soc. London, Ser. A, 2016, 472, 20150534 |
45 | Andrews M., Am. J. Phys., 1966, 34, 1194—1195 |
46 | Haines L. K., Roberts D. H., Am. J. Phys., 1969, 37, 1145—1154 |
47 | Ran Y., Xue L., Hu S., Su R. K., J. Phys. A: Math. Gen., 2000, 33, 9265 |
48 | López⁃Castillo A., de Aguiar M., de Almeida A. O., J. Phys. B: At., Mol. Opt. Phys., 1996, 29, 197 |
49 | Nogami Y., Vallieres M., Van Dijk W., Am. J. Phys., 1976, 44, 886—888 |
50 | Gebremedhin D. H., Weatherford C. A., Phys. Rev. E, 2014, 89, 053319 |
51 | McMurchie L. E., Davidson E. R., J. Comput. Phys., 1978, 26, 218—231 |
52 | Obara S., Saika A., J. Chem. Phys., 1986, 84, 3963—3974 |
53 | Obara S., Saika A., J. Chem. Phys., 1988, 89, 1540—1559 |
54 | Fernández Rico J., López R., Aguado A., Ema I., Ramírez G., J. Comput. Chem., 1998, 19, 1284—1293 |
55 | Guseinov I., J. Phys. B: At., Mol. Opt. Phys., 1970, 3, 1399 |
56 | Fernández Rico J., López R., Aguado A., Ema I., Ramírez G., Int. J. Quantum Chem., 2001, 81, 148—153 |
57 | Carbó R., Besalú E., Adv. Quantum Chem., 1992, 24, 115—237 |
58 | Light J. C., Carrington Jr. T., Adv. Chem. Phys., 2000, 114, 263—310 |
59 | Huang C., Liu W., Xiao Y., Hoffmann M. R., J. Comput. Chem., 2017, 38, 2481—2499 |
60 | Huang C., Liu W., J. Comput. Chem., 2019, 40, 1023—1037 |
61 | Levine I. N., Busch D. H., Shull H., Quantum Chemistry, Prentice Hall, Upper Saddle River, NJ, 2000 |
62 | Maragakis P., Soler J., Kaxiras E., Phys. Rev. B, 2001, 64, 193101 |
63 | Kosloff R., Quantum Molecular Dynamics on Grids, Marcel Dekker, Inc., New York, 1996 |
64 | Boyd J. P., Rangan C., Bucksbaum P., J. Comput. Phys., 2003, 188, 56—74 |
65 | Khoromskaia V., Khoromskij B. N., Phys. Chem. Chem. Phys., 2015, 17, 31491—31509 |
66 | Motamarri P., Gavini V., Blesgen T., Phys. Rev. B, 2016, 93, 125104 |
67 | Cucinotta C. S., Hughes D., Ballone P., Phys. Rev. B, 2012, 86, 045114 |
68 | Martin R. M., Electronic Structure: Basic Theory and Practical Methods, Cambridge University Press, Cambridge, 2020 |
69 | Chelikowsky J. R., Troullier N., Wu K., Saad Y., Phys. Rev. B, 1994, 50, 11355 |
70 | Colbert D. T., Miller W. H., J. Chem. Phys., 1992, 96, 1982—1991 |
71 | Littlejohn R. G., Cargo M., Carrington Jr. T., Mitchell K. A., Poirier B., J. Chem. Phys., 2002, 116, 8691—8703 |
72 | Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Montgomery Jr. J. A., Vreven T., Kudin K. N., Burant J. C., Millam J. M., Iyengar S. S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G. A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J. E., Hratchian H. P., Cross J. B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R. E., Yazyev O., Austin A. J., Cammi R., Pomelli C., Ochterski J. W., Ayala P. Y., Morokuma K., Voth G. A., Salvador P., Dannenberg J. J., Zakrzewski V. G., Dapprich S., Daniels A. D., Strain M. C., Farkas O., Malick D. K., Rabuck A. D., Raghavachari K., Foresman J. B., Ortiz J. V., Cui Q., Baboul A. G., Clifford S., Cioslowski J., Stefanov B. B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R. L., Fox D. J., Keith T., Al⁃Laham M. A., Peng C. Y., Nanayakkara A., Challacombe M., Gill P. M. W., Johnson B., Chen W., Wong M. W., Gonzalez C., Pople J. A., Gaussian 03, Revision C.02, Gaussian In., Wallingford CT, 2004 |
73 | Boyd R. J., Chem. Phys. Lett., 1976, 44, 363—365 |
74 | Wind H., J. Chem. Phys., 1965, 42, 2371—2373 |
75 | Burrau Ø., Mat. Fys. Medd., 1927, 7, 14 |
76 | Bates D., Philos. Trans. R. Soc. London, Ser. A, 1953, 246, 215 |
77 | Pachucki K., Phys. Rev. A, 2010, 82, 032509 |
78 | Csizmadia I., Kari R., Polanyi J., Roach A., Robb M., J. Chem. Phys., 1970, 52, 6205—6211 |
79 | Frost A. A., Kellogg R. E., Curtis E. C., Rev. Mod. Phys., 1960, 32, 313 |
80 | Hongo K., Kawazoe Y., Yasuhara H., Int. J. Quantum Chem., 2007, 107, 1459—1467 |
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