リケラボ論文検索は、全国の大学リポジトリにある学位論文・教授論文を一括検索できる論文検索サービスです。

リケラボ 全国の大学リポジトリにある学位論文・教授論文を一括検索するならリケラボ論文検索大学・研究所にある論文を検索できる

リケラボ 全国の大学リポジトリにある学位論文・教授論文を一括検索するならリケラボ論文検索大学・研究所にある論文を検索できる

大学・研究所にある論文を検索できる 「Development of anharrnonic vibrational structure theory using backflow transformation」の論文概要。リケラボ論文検索は、全国の大学リポジトリにある学位論文・教授論文を一括検索できる論文検索サービスです。
リケラボ

コピーが完了しました

URLをコピーしました

論文の公開元へ論文の公開元へ
書き出し

Development of anharrnonic vibrational structure theory using backflow transformation

石井 桐子 横浜市立大学

2022.03.25

概要

A backflow (BF) transformation was applied to a vibrational self-consistent field wavefunction, which is the mean-field approximation in an anharmonic vibrational structure theory. We tested its effectiveness on the H2O molecule using quantum Monte Carlo method. Each normal mode coordinate was transformed into collective coordinates using the correlation function depending on whole coordinates. The vibrational frequencies with the BF transformation reasonably agree with the vibrational configuration interaction (VCI) results. The vibrational probability density to which the BF transformation was applied was also consistent with the VCI results and showed that the BF transformation appropriately take into account the inter-mode couplings.

論文の公開元へ

この論文で使われている画像

関連論文

関連論文をもっと見る

参考文献

[1] P. Sinha, S.E. Boesch, C. Gu, R.A. Wheeler, A.K. Wilson, J. Phys. Chem. A 108 (2004) 9213.

[2] M. Herman, J. Lievin, J.V. Auwera, A. Campargue, Global and accurate vibration hamiltonians from high-resolution molecular spectroscopy, Wiley, New York, 1999.

[3] J.M. Bowman, J. Chem. Phys. 68 (1978) 608.

[4] K.M. Christoffel, J.M. Bowman, Chem. Phys. Lett. 85 (1982) 220.

[5] L.S. Norris, M.A. Ratner, A.E. Roitberg, R.B. Gerber, J. Chem. Phys. 105 (1996) 11261.

[6] O. Christiansen, J. Chem. Phys. 120 (2004) 2149.

[7] K. Yagi, S. Hirata, K. Hirao, Phys. Chem. Chem. Phys. B 1781 (2008).

[8] K. Yagi, H. Otaki, J. Chem. Phys. 140 (2014), 084113.

[9] Y. Wang, J.M. Bowman, J. Chem. Phys. 134 (2011), 154510.

[10] Y. Wang, J.M. Bowman, J. Chem. Phys. 136 (2012), 144113.

[11] Y. Wang, J.M. Bowman, J. Phys. Chem. Lett. 4 (2013) 1104.

[12] K. Yagi, M. Keceli, S. Hirata, J. Chem. Phys. 137 (2012), 204118.

[13] R.P. Feynman, Phys. Rev. 94 (1954) 262.

[14] R.P. Feynman, M. Cohen, Phys. Rev. 102 (1956) 1189.

[15] M. Holzmann, D.M. Ceperley, C. Pierleoni, K. Esler, Phys. Rev. E 68 (2003), 046707.

[16] P.L. Ríos, A. Ma, N.D. Drummond, M.D. Towler, R.J. Needs, Phys. Rev. E 74 (2006), 066701.

[17] B.L. Hammond, W.A. Lester Jr., P.J. Reynolds, Monte Carlo Methods in Ab Initio Quantum Chemistry, World Scientific, Singapore, 1994.

[18] Y. Kita, M. Tachikawa, Eur. Phys. J. D 68 (2014) 116.

[19] B. Bernu, D.M. Ceperley, W.A. Lester Jr., J. Chem. Phys. 93 (1990) 552.

[20] A.B. McCoy, Int. Rev. Phys. Chem. 25 (2006) 77.

[21] H. Partridge, D.W. Schwenke, J. Chem. Phys. 106 (1997) 4618.

[22] O.L. Polyansky, A.G. Csasz ´ ´ ar, S.V. Shirin, N.F. Zobov, P. Barletta, J. Tennyson, D. W. Schwenke, P.J. Knowles, Science 299 (2003) 539.

[23] I.I. Mizus, A.A. Kyuberis, N.F. Zobov, V.Yu. Makhnev, O.L. Polyansky, J. Tennyson, Phil. Trans. R. Soc. A 376 (2018), 20170149.

[24] R.J. Needs, M.D. Towler, N.D. Drummond, P.L. Rios, J. Phys. Cond. Matter 22 (2010), 023201.

[25] N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller, E. Teller, J. Chem. Phys. 21 (1953) 1087.

[26] T. Watanabe, Trans. Jpn. Soc. Ind. Appl. Math. 1 (1991) 101.

[27] J. Toulouse, C.J. Umrigar, J. Chem. Phys. 126 (2007), 084102.

[28] J. Toulouse, C.J. Umrigar, J. Chem. Phys. 128 (2008), 174101.

[29] P.-O. Lowdin, ¨ Adv. Quantum. Chem. 5 (1970) 185.

参考文献をもっと見る

全国の大学の
卒論・修論・学位論文
を
一発検索！

この論文の関連論文を見る