SCOPUS 정보 검색 플랫폼

Journal of Chemical Physics

Volumn 135, Issue 3, 2011, Pages

A global, high accuracy ab initio dipole moment surface for the electronic ground state of the water molecule

(3) Lodi, Lorenzo a Tennyson, Jonathan a Polyansky, Oleg L b

a UNIVERSITY COLLEGE LONDON (United Kingdom)

b INSTITUTE OF APPLIED PHYSICS (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO QUANTUM CHEMISTRY; BASIS SETS; DIPOLE MOMENT SURFACES; ELECTRONIC GROUND STATE; ENERGY DERIVATIVES; EXPERIMENTAL DATA; FUNCTIONAL FORMS; HIGH ENERGY; HIGH PRECISION; MULTI REFERENCE CONFIGURATION INTERACTIONS; RELATIVISTIC EFFECTS; WATER DISSOCIATION; WATER MOLECULE;

DIAMONDS; ELECTRIC DIPOLE MOMENTS; GROUND STATE; QUANTUM CHEMISTRY; QUANTUM THEORY; SURFACES;

MOLECULES;

WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; ELECTRON; PARTICLE SIZE; QUANTUM THEORY; SURFACE PROPERTY;

ELECTRONS; MODELS, CHEMICAL; PARTICLE SIZE; QUANTUM THEORY; SURFACE PROPERTIES; WATER;

EID: 79960924229 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3604934 Document Type: Article

Times cited : (170)

References (42)

1
- 33745488674
- Calculating the vibration-rotation spectrum of water
- DOI 10.1088/0031-8949/73/1/N10, PII S00318949060773310, N10
- J. Tennyson, Phys. Scr. 76, C53 (2006). 10.1088/0031-8949/73/1/N10 (Pubitemid 43959061)
- (2006) Physica Scripta , vol.73 , Issue.1
- Tennyson, J.¹

2
- 0036247371
- 10.1039/b200372d
- P. F. Bernath, Phys. Chem. Chem. Phys. 4, 1501 (2002). 10.1039/b200372d
- (2002) Phys. Chem. Chem. Phys. , vol.4 , pp. 1501
- Bernath, P.F.¹

3
- 33750975049
- A direct measurement of the dissociation energy of water
- DOI 10.1063/1.2387163
- P. Maksyutenko, T. R. Rizzo, and O. V. Boyarkin, J. Chem. Phys. 125, 181101 (2006). 10.1063/1.2387163 (Pubitemid 44749454)
- (2006) Journal of Chemical Physics , vol.125 , Issue.18 , pp. 181101
- Maksyutenko, P.¹ Rizzo, T.R.² Boyarkin, O.V.³

4
- 34547365984
- Approaching the full set of energy levels of water
- DOI 10.1063/1.2748751
- P. Maksyutenko, J. S. Muenter, N. F. Zobov, S. V. Shirin, O. L. Polyansky, T. R. Rizzo, and O. V. Boyarkin, J. Chem. Phys. 126, 241101 (2007). 10.1063/1.2748751 (Pubitemid 47141393)
- (2007) Journal of Chemical Physics , vol.126 , Issue.24 , pp. 241101
- Maksyutenko, P.¹ Muenter, J.S.² Zobov, N.F.³ Shirin, S.V.⁴ Polyansky, O.L.⁵ Rizzo, T.R.⁶ Boyarkin, O.V.⁷

5
- 72449145307
- 10.1063/1.3273207
- M. Grechko, O. V. Boyarkin, T. R. Rizzo, P. Maksyutenko, N. F. Zobov, S. V. Shirin, L. Lodi, J. Tennyson, A. G. Csszr, and O. L. Polyansky, J. Chem. Phys. 131, 221105 (2009). 10.1063/1.3273207
- (2009) J. Chem. Phys. , vol.131 , pp. 221105
- Grechko, M.¹ Boyarkin, O.V.² Rizzo, T.R.³ Maksyutenko, P.⁴ Zobov, N.F.⁵ Shirin, S.V.⁶ Lodi, L.⁷ Tennyson, J.⁸ Csszr, A.G.⁹ Polyansky, O.L.¹⁰

6
- 77956328589
- 10.1063/1.3472312
- M. Grechko, P. Maksyutenko, T. R. Rizzo, and O. V. Boyarkin, J. Chem. Phys. 133, 081103 (2010). 10.1063/1.3472312
- (2010) J. Chem. Phys. , vol.133 , pp. 081103
- Grechko, M.¹ Maksyutenko, P.² Rizzo, T.R.³ Boyarkin, O.V.⁴

7
- 77950927513
- 10.1016/j.jqsrt.2010.02.009
- A. G. Csszr, E. Mtys, T. Szidarovszky, L. Lodi, N. F. Zobov, S. V. Shirin, O. L. Polyansky, and J. Tennyson, J. Quant. Spectrosc. Radiat. Transf. 111, 1043 (2010). 10.1016/j.jqsrt.2010.02.009
- (2010) J. Quant. Spectrosc. Radiat. Transf. , vol.111 , pp. 1043
- Csszr, A.G.¹ Mtys, E.² Szidarovszky, T.³ Lodi, L.⁴ Zobov, N.F.⁵ Shirin, S.V.⁶ Polyansky, O.L.⁷ Tennyson, J.⁸

8
- 79955473475
- 10.1016/j.cplett.2011.03.052
- N. F. Zobov, S. V. Shirin, L. Lodi, B. C. Silva, J. Tennyson, A. G. Csszr, and O. L. Polyansky, Chem. Phys. Lett. 507, 48 (2011). 10.1016/j.cplett.2011.03.052
- (2011) Chem. Phys. Lett. , vol.507 , pp. 48
- Zobov, N.F.¹ Shirin, S.V.² Lodi, L.³ Silva, B.C.⁴ Tennyson, J.⁵ Csszr, A.G.⁶ Polyansky, O.L.⁷

9
- 0004100044
- 2nd ed. (Oxford University Press, New York).
- P. F. Bernath, Spectra of Atoms and Molecules, 2nd ed. (Oxford University Press, New York, 2005).
- (2005) Spectra of Atoms and Molecules
- Bernath, P.F.¹

10
- 77953834147
- 10.1088/0953-4075/43/13/133001
- L. Lodi and J. Tennyson, J. Phys. B 43, 133001 (2010). 10.1088/0953-4075/43/13/133001
- (2010) J. Phys. B , vol.43 , pp. 133001
- Lodi, L.¹ Tennyson, J.²

11
- 0000528475
- 10.1006/jms1995.1038
- A. E. Lynas-Gray, S. Miller, and J. Tennyson, J. Mol. Spectrosc. 169, 458 (1995). 10.1006/jmsp.1995.1038
- (1995) J. Mol. Spectrosc. , vol.169 , pp. 458
- Lynas-Gray, A.E.¹ Miller, S.² Tennyson, J.³

12
- 33751567029
- CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule
- DOI 10.1063/1.2378766
- P. Barletta, S. V. Shirin, N. F. Zobov, O. L. Polyansky, J. Tennyson, E. F. Valeev, and A. G. Csszr, J. Chem. Phys. 125, 204307 (2006). 10.1063/1.2378766 (Pubitemid 44847671)
- (2006) Journal of Chemical Physics , vol.125 , Issue.20 , pp. 204307
- Barletta, P.¹ Shirin, S.V.² Zobov, N.F.³ Polyansky, O.L.⁴ Tennyson, J.⁵ Valeev, E.F.⁶ Csaszar, A.G.⁷

13
- 0037326621
- 10.1063/1.1532001
- S. V. Shirin, O. L. Polyansky, N. F. Zobov, P. Barletta, and J. Tennyson, J. Chem. Phys. 118, 2124 (2003). 10.1063/1.1532001
- (2003) J. Chem. Phys. , vol.118 , pp. 2124
- Shirin, S.V.¹ Polyansky, O.L.² Zobov, N.F.³ Barletta, P.⁴ Tennyson, J.⁵

14
- 45149125083
- 10.1063/1.2927903
- S. V. Shirin, N. F. Zobov, R. I. Ovsyannikov, O. L. Polyansky, and J. Tennyson, J. Chem. Phys. 128, 224306 (2008). 10.1063/1.2927903
- (2008) J. Chem. Phys. , vol.128 , pp. 224306
- Shirin, S.V.¹ Zobov, N.F.² Ovsyannikov, R.I.³ Polyansky, O.L.⁴ Tennyson, J.⁵

15
- 79953040767
- 10.1134/S0030400X11020032
- I. I. Bukukina, N. F. Zobov, O. L. Polyansky, S. V. Shirin, and S. N. Yurchenko, Opt. Spectrosc. 110, 160 (2011). 10.1134/S0030400X11020032
- (2011) Opt. Spectrosc. , vol.110 , pp. 160
- Bukukina, I.I.¹ Zobov, N.F.² Polyansky, O.L.³ Shirin, S.V.⁴ Yurchenko, S.N.⁵

16
- 38849161601
- A new ab initio ground-state dipole moment surface for the water molecule
- DOI 10.1063/1.2817606
- L. Lodi, R. N. Tolchenov, J. Tennyson, A. E. Lynas-Gray, S. V. Shirin, N. F. Zobov, O. L. Polyansky, A. G. Csszr, J. N. P. van Stralen, and L. Visscher, J. Chem. Phys. 128, 044304 (2008). 10.1063/1.2817606 (Pubitemid 351191602)
- (2008) Journal of Chemical Physics , vol.128 , Issue.4 , pp. 044304
- Lodi, L.¹ Tolchenov, R.N.² Tennyson, J.³ Lynas-Gray, A.E.⁴ Shirin, S.V.⁵ Zobov, N.F.⁶ Polyansky, O.L.⁷ Csaszar, A.G.⁸ Van Stralen, J.N.P.⁹ Visscher, L.¹⁰

17
- 0034296627
- Convergence testing of the analytic representation of an ab initio dipole moment function for water: improved fitting yields improved intensities
- DOI 10.1063/1.1311392
- D. W. Schwenke and H. Partridge, J. Chem. Phys. 113, 6592 (2000). 10.1063/1.1311392 (Pubitemid 32027278)
- (2000) Journal of Chemical Physics , vol.113 , Issue.16 , pp. 6592-6597
- Schwenke, D.W.¹ Partridge, H.²

18
- 0031094323
- 10.1063/1.473987
- H. Partridge and D. W. Schwenke, J. Chem. Phys. 106, 4618 (1997). 10.1063/1.473987
- (1997) J. Chem. Phys. , vol.106 , pp. 4618
- Partridge, H.¹ Schwenke, D.W.²

19
- 0000341432
- 10.1063/1.473959
- G. S. Kedziora and I. Shavitt, J. Chem. Phys. 106, 8733 (1997). 10.1063/1.473959
- (1997) J. Chem. Phys. , vol.106 , pp. 8733
- Kedziora, G.S.¹ Shavitt, I.²

20
- 0001224145
- 10.1063/1.465354
- W. Gabriel, E. A. Reinsch, P. Rosmus, S. Carter, and N. C. Handy, J. Chem. Phys. 99, 897 (1993). 10.1063/1.465354
- (1993) J. Chem. Phys. , vol.99 , pp. 897
- Gabriel, W.¹ Reinsch, E.A.² Rosmus, P.³ Carter, S.⁴ Handy, N.C.⁵

21
- 0001563998
- 10.1006/jms1993.1228
- U. G. Jrgensen and P. Jensen, J. Mol. Spectrosc. 161, 219 (1993). 10.1006/jmsp.1993.1228
- (1993) J. Mol. Spectrosc. , vol.161 , pp. 219
- Jrgensen, U.G.¹ Jensen, P.²

22
- 85057646809
- A. G. Csszr, G. Czak, T. Furtenbacher, J. Tennyson, V. Szalay, S. V. Shirin, N. F. Zobov, and O. L. Polyansky, J. Chem. Phys. 122, 214305 (2005).
- (2005) J. Chem. Phys. , vol.122 , pp. 214305
- Csszr, A.G.¹ Czak, G.² Furtenbacher, T.³ Tennyson, J.⁴ Szalay, V.⁵ Shirin, S.V.⁶ Zobov, N.F.⁷ Polyansky, O.L.⁸

23
- 79960918762
- Ph.D. dissertation, University College London, also see.
- L. Lodi, Ph.D. dissertation, University College London, 2008, also see http://www.tampa.phys.ucl.ac.uk/ftp/eThesis/.
- (2008)
- Lodi, L.¹

24
- 66049157762
- 10.1103/PhysRevA.79.052507
- D. Lisak, D. K. Harvey, and J. T. Hodges, Phys. Rev. A 79, 052507 (2009). 10.1103/PhysRevA.79.052507
- (2009) Phys. Rev. A , vol.79 , pp. 052507
- Lisak, D.¹ Harvey, D.K.² Hodges, J.T.³

25
- 64449085988
- 10.1016/j.jqsrt.2009.02.013
- L. S. Rothman, I. E. Gordon, A. Barbe, D. Chris Benner, P. F. Bernath, M. Birk, V. Boudon, L. R. Brown, A. Campargue, J.-P. Champion, K. Chance, L. H. Coudert, V. Danaj, V. M. Devi, S. Fally, J.-M. Flaud, R. R. Gamache, A. Goldmanm, D. Jacquemart, I. Kleiner, N. Lacome, W. J. Lafferty, J.-Y. Mandin, S. T. Massie, S. N. Mikhailenko, C. E. Miller, N. Moazzen-Ahmadi, O. V. Naumenko, A. V. Nikitin, J. Orphal, V. I. Perevalov, A. Perrin, A. Predoi-Cross, C. P. Rinsland, M. Rotger, M. imekovi, M. A. H. Smith, K. Sung, S. A. Tashkun, J. Tennyson, R. A. Toth, A. C. Vandaele, J. Vander Auwera, J. Quant. Spectrosc. Radiat. Transf. 110, 533 (2009). 10.1016/j.jqsrt.2009.02.013
- (2009) J. Quant. Spectrosc. Radiat. Transf. , vol.110 , pp. 533
- Rothman, L.S.¹ Gordon, I.E.² Barbe, A.³ Chris Benner, D.⁴ Bernath, P.F.⁵ Birk, M.⁶ Boudon, V.⁷ Brown, L.R.⁸ Campargue, A.⁹ Champion, J.-P.¹⁰ Chance, K.¹¹ Coudert, L.H.¹² Danaj, V.¹³ Devi, V.M.¹⁴ Fally, S.¹⁵ Flaud, J.-M.¹⁶ Gamache, R.R.¹⁷ Goldmanm, A.¹⁸ Jacquemart, D.¹⁹ Kleiner, I.²⁰ more..

26
- 79960921616
- MOLPRO, a package of ab initio programs designed by, version 2009.1.
- MOLPRO, a package of ab initio programs designed by H. J. Werner and P. J. Knowles, version 2009.1, R. Lindh, F. R. Manby, M. Schtz
- Werner, H.J.¹ Knowles, P.J.² Lindh, R.³ Manby, F.R.⁴ Schtz, M.⁵

27
- 0037576840
- 10.1063/1.1675681
- R. A. Gangi and R. F. W. Bader, J. Chem. Phys. 55, 5369 (1971). 10.1063/1.1675681
- (1971) J. Chem. Phys. , vol.55 , pp. 5369
- Gangi, R.A.¹ Bader, R.F.W.²

28
- 33645924293
- 10.1016/0301-0104(85)85101-6
- G. Durand and X. Chapuisat, Chem. Phys. 96, 381 (1985). 10.1016/0301-0104(85)85101-6
- (1985) Chem. Phys. , vol.96 , pp. 381
- Durand, G.¹ Chapuisat, X.²

29
- 0001223049
- 10.1063/1.453074
- R. Polak, I. Paidarova, and P. J. Kuntz, J. Chem. Phys. 87, 2863 (1987). 10.1063/1.453074
- (1987) J. Chem. Phys. , vol.87 , pp. 2863
- Polak, R.¹ Paidarova, I.² Kuntz, P.J.³

30
- 68249136944
- 10.1080/00268970902780262
- S. L. Hobson, E. F. Valeev, A. G. Csszr, and J. F. Stanton, Mol. Phys. 107, 1153 (2009). 10.1080/00268970902780262
- (2009) Mol. Phys. , vol.107 , pp. 1153
- Hobson, S.L.¹ Valeev, E.F.² Csszr, A.G.³ Stanton, J.F.⁴

31
- 0000754902
- A. J. Miller, J. Royal Stat. Soc. C 41, 458 (1992);
- (1992) J. Royal Stat. Soc. C , vol.41 , pp. 458
- Miller, A.J.¹

32
- 79960918242
- LSQ, A FORTRAN 95 module for weighted unconstrained linear least-squares calculations, Also see.
- LSQ, A FORTRAN 95 module for weighted unconstrained linear least-squares calculations, 2002. Also see http://jblevins.org/mirror/amiller/.
- (2002)

33
- 34347354625
- 10.1063/1.470243
- P. G. Szalay and R. J. Bartlett, J. Chem. Phys. 103, 3600 (1995). 10.1063/1.470243
- (1995) J. Chem. Phys. , vol.103 , pp. 3600
- Szalay, P.G.¹ Bartlett, R.J.²

34
- 36549087630
- Accurate ab initio potential energy curve of F2. III. The vibration rotation spectrum
- DOI 10.1063/1.2805392
- L. Bytautas, N. Matsunaga, T. Nagata, M. S. Gordon, and K. Ruedenberg, J. Chem. Phys. 127, 204313 (2007). 10.1063/1.2805392 (Pubitemid 350191707)
- (2007) Journal of Chemical Physics , vol.127 , Issue.20 , pp. 204313
- Bytautas, L.¹ Matsunaga, N.² Nagata, T.³ Gordon, M.S.⁴ Ruedenberg, K.⁵

35
- 79960917072
- private communication.
- J. D. Haigh, private communication (2011).
- (2011)
- Haigh, J.D.¹

36
- 77953614487
- 10.1016/j.jqsrt.2010.01.027
- L. S. Rothman, J. Quant. Spectrosc. Radiat. Transf. 111, 1565 (2010). 10.1016/j.jqsrt.2010.01.027
- (2010) J. Quant. Spectrosc. Radiat. Transf. , vol.111 , pp. 1565
- Rothman, L.S.¹

37
- 5744221776
- 10.1016/j.cpc.2003.10.003
- J. Tennyson, M. A. Kostin, P. Barletta, G. J. Harris, O. L. Polyansky, J. Ramanlal, and N. F. Zobov, Comput. Phys. Commun. 163, 85 (2004). 10.1016/j.cpc.2003.10.003
- (2004) Comput. Phys. Commun. , vol.163 , pp. 85
- Tennyson, J.¹ Kostin, M.A.² Barletta, P.³ Harris, G.J.⁴ Polyansky, O.L.⁵ Ramanlal, J.⁶ Zobov, N.F.⁷

38
- 0035527741
- 10.1006/jms2000.8231
- A. Bykov, O. Naumenko, L. Sinitsa, B. Voronin, J.-M. Flaud, C. Camy-Peyret, and R. Lanquetin, J. Mol. Spectrosc. 205, 1 (2001). 10.1006/jmsp.2000.8231
- (2001) J. Mol. Spectrosc. , vol.205 , pp. 1
- Bykov, A.¹ Naumenko, O.² Sinitsa, L.³ Voronin, B.⁴ Flaud, J.-M.⁵ Camy-Peyret, C.⁶ Lanquetin, R.⁷

39
- 40649111127
- A line list of allowed and forbidden rotational transition intensities for water
- DOI 10.1016/j.jqsrt.2007.09.015, PII S0022407307002713
- L. Lodi and J. Tennyson, J. Quant. Spectrosc. Radiat. Transf. 109, 1219 (2008). 10.1016/j.jqsrt.2007.09.015 (Pubitemid 351373128)
- (2008) Journal of Quantitative Spectroscopy and Radiative Transfer , vol.109 , Issue.7 , pp. 1219-1233
- Lodi, L.¹ Tennyson, J.²

40
- 50149120722
- 10.1016/j.jms.2008.03.021
- L. H. Coudert, G. Wagner, M. Birk, Y. I. Baranov, W. J. Lafferty, and J. M. Flaud, J. Mol. Spectrosc. 251, 339 (2008). 10.1016/j.jms.2008.03.021
- (2008) J. Mol. Spectrosc. , vol.251 , pp. 339
- Coudert, L.H.¹ Wagner, G.² Birk, M.³ Baranov, Y.I.⁴ Lafferty, W.J.⁵ Flaud, J.M.⁶

41
- 80051569484
- Assessment of the consistency of H2O line intensities over the near-infrared using sunpointing ground-based Fourier transform spectroscopy
- (in press).
- L. Tallis, M. Coleman, T. Gardener, I. V. Ptashnik, and K. P. Shine, Assessment of the consistency of H2O line intensities over the near-infrared using sunpointing ground-based Fourier transform spectroscopy., J. Quant. Spectrosc. Radiat. Transf. (in press).
- J. Quant. Spectrosc. Radiat. Transf.
- Tallis, L.¹ Coleman, M.² Gardener, T.³ Ptashnik, I.V.⁴ Shine, K.P.⁵

42
- 79960918241
- See supplementary material at E-JCPSA6-135-042125, for a FORTRAN 95 routine containing the LTP2011, LTP2011S, LTP2011NR, and LTP2011P dipole surfaces and for the ab initio data on which they are based.
- See supplementary material at http://dx.doi.org/10.1063/1.3604934 E-JCPSA6-135-042125, for a FORTRAN 95 routine containing the LTP2011, LTP2011S, LTP2011NR, and LTP2011P dipole surfaces and for the ab initio data on which they are based.

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.