DOI: 10.1007/bf00526706. Ab initio calculation for properties of hydrogen bonded complexes H3N?HCN, HCN?HCN, HCN?HF, H2O?HF

Ab initio calculation for properties of hydrogen bonded complexes H3N?HCN, HCN?HCN, HCN?HF, H2O?HF

10.1007/bf00526706

Crossref journal-article

Springer Science and Business Media LLC

Theoretica Chimica Acta (297)

Bibliography

Somasundram, K., Amos, R. D., & Handy, N. C. (1986). Ab initio calculation for properties of hydrogen bonded complexes H3N?HCN, HCN?HCN, HCN?HF, H2O?HF. Theoretica Chimica Acta, 69(5â6), 491â503.

Authors 3

K. Somasundram (first)
R. D. Amos (additional)
N. C. Handy (additional)

References 49 Referenced 62

Frisch MJ, Pople JA, Del Bene J (1985) J Phys Chem 89:3664 (10.1021/j100263a018) / J Phys Chem by MJ Frisch (1985)
Latajka Z, Scheiner S (1985) J Chem Phys 82:4131 (10.1063/1.448854) / J Chem Phys by Z Latajka (1985)
Lister DG, Palmieri P (1977) J mol Struct 39:295 (10.1016/0022-2860(77)85099-0) / J mol Struct by DG Lister (1977)
Hunt R, Andrews L (1985) J Chem Phys 82:4442 (10.1063/1.448747) / J Chem Phys by R Hunt (1985)
King CM & Nixon ER (1968) J Chem Phys 48:1685 (10.1063/1.1668895) / J Chem Phys by CM King (1968)
Amos RD (1986) Chem Phys 104:145 (10.1016/0301-0104(86)80160-4) / Chem Phys by RD Amos (1986)
Gaw JF, Yamaguchi Y, Vincent MA, Schaefer III, HF (1984) J Am Chem Soc 106:3133 (10.1021/ja00323a011) / J Am Chem Soc by JF Gaw (1984)
Amos RD, The Cambridge Analytical Derivatives Package, CCP1/84/4. Computational Science Group, Science and Engineering Research Council, Daresbury Laboratory, Daresbury, Warrington, WA4 4AD
Dunning TH (1970) J Chem Phys 53:2823 (10.1063/1.1674408) / J Chem Phys by TH Dunning (1970)
Amos RD (1984) Chem Phys Lett 108:185 (10.1016/0009-2614(84)85717-6) / Chem Phys Lett by RD Amos (1984)
Amos RD (1986) Chem Phys Lett 124:376 (10.1016/0009-2614(86)85037-0) / Chem Phys Lett by RD Amos (1986)
Amos RD (to be published)
Benedict WS, Plyler EK, Tidwell ED (1960) J Chem Phys 32:32 (10.1063/1.1700943) / J Chem Phys by WS Benedict (1960)
Hoy AR, Bunker PR (1979) J Mol Spectrosc. 74:1 (10.1016/0022-2852(79)90019-5) / J Mol Spectrosc. by AR Hoy (1979)
Douglas AE, Sharma D (1953) J Chem Phys 21:448 (10.1063/1.1698927) / J Chem Phys by AE Douglas (1953)
Huber KP, Herzberg G (1979) Constants of diatomic molecules. Van Nostrand Reinhold, New York / Constants of diatomic molecules by KP Huber (1979)
Duncan JL, Mills IM (1964) Spectro Chim Acta 20:523 (10.1016/0371-1951(64)80047-3) / Spectro Chim Acta by JL Duncan (1964)
Nelander B (1978) J Chem Phys 69:3870 (10.1063/1.437026) / J Chem Phys by B Nelander (1978)
Bendtsen J, Edwards HGM (1974) J Raman Spectrosc. 2:407 (10.1002/jrs.1250020412) / J Raman Spectrosc. by J Bendtsen (1974)
McKean DC, Schatz PN (1955) J Chem Phys 23:731; Kiyama R, Minomura S, Ozawa K (1954) Rev Phys Chem Jpn 24:56; France WL, Williams D (1966) J Opt Soc Am 56:70; Varanasi P (1972) J Quant Spect Rad Trans 12:1283 (10.1063/1.1742087) / J Chem Phys by DC McKean (1955)
Zilles BA, Person WB (1983) J Chem Phys 79:65 (10.1063/1.445515) / J Chem Phys by BA Zilles (1983)
Hyde GE, Hornig DF (1952) J Chem Phys 20:647 (10.1063/1.1700508) / J Chem Phys by GE Hyde (1952)
Murphy WF (1977) Mol Phys 33:1701; 36:727 (1977) ibid (10.1080/00268977700101411) / Mol Phys by WF Murphy (1977)
Jorgensen UG, Almof J, Gustafsson B, Larsson M, Siegbahn P, (1985) J Chem Phys 83:3034 (10.1063/1.449206) / J Chem Phys by UG Jorgensen (1985)
Kollman P, McKelvey J, Johansson A, Rothenberg S (1975) J Am Chem Soc 97:955 (10.1021/ja00838a001) / J Am Chem Soc by P Kollman (1975)
Fraser GT, Leopold KR, Nelson DD, Tung A, Klemperer W (1984) J Chem Phys 80:3073 (10.1063/1.447119) / J Chem Phys by GT Fraser (1984)
Jones WJ, Seel RM, Sheppard N (1969) Spectro Chim Acta 25A:385 (10.1016/0584-8539(69)80034-6) / Spectro Chim Acta by WJ Jones (1969)
Bruns RE, Person WB (1970) J Chem Phys 53:1413 Gready JE, Bacskay GB, Hush NS (1983) Chem Phys 31:467 (10.1063/1.1674189) / J Chem Phys by RE Bruns (1970)
Johansson A, Kollman P, Rothenberg S (1972) Theor Chim Acta 26:97 (10.1007/BF00527658) / Theor Chim Acta by A Johansson (1972)
Brown RD, Godfrey PD, Winkler DA (1981) J Mol Spectrosc 89:352 (10.1016/0022-2852(81)90029-1) / J Mol Spectrosc by RD Brown (1981)
Legon AC, Millen DJ, Mjoberg PJ (1977) Chem Phys Lett 47:589 (10.1016/0009-2614(77)85048-3) / Chem Phys Lett by AC Legon (1977)
Buxton LW, Campbell EJ, Flygare WH (1981) Chem Phys 56:399 (10.1016/0301-0104(81)80161-9) / Chem Phys by LW Buxton (1981)
Millen DJ (1978) J Mol Struct 45:1 (10.1016/0022-2860(78)87054-9) / J Mol Struct by DJ Millen (1978)
Maroncelli M, Hopkins GA, Nibler JW (1985) J Chem Phys 83:2129 (10.1063/1.449303) / J Chem Phys by M Maroncelli (1985)
Benzel MA, Dykstra CE (1983) J Chem Phys 78:4052 (10.1063/1.445132) / J Chem Phys by MA Benzel (1983)
Curtiss IA, Pople JA (1973) J Mol Spectrosc 48:413 (10.1016/0022-2852(73)90106-9) / J Mol Spectrosc by IA Curtiss (1973)
Bouteiller YA, Allavena M, Leclercq JM (1981) Chem Phys Lett 84:91 (10.1016/0009-2614(81)85375-4) / Chem Phys Lett by YA Bouteiller (1981)
Johansson A, Kollman P, Rothenberg S (1972) Chem Phys Lett 16:123 (10.1016/0009-2614(72)80472-X) / Chem Phys Lett by A Johansson (1972)
Legon AC, Millen DJ, Rogers SC (1980) Proc Roy Soc A370:213 (10.1098/rspa.1980.0030) / Proc Roy Soc by AC Legon (1980)
Wofford BA, Bevan JW, Olson WB, Lafferty WJ (1985) J Chem Phys 83:6188 (10.1063/1.449564) / J Chem Phys by BA Wofford (1985)
Thomas RK (1971) Proc Roy Soc A325:133 (10.1098/rspa.1971.0161) / Proc Roy Soc by RK Thomas (1971)
Legon AC, Millen DJ, Rogers SC (1976) Chem Phys Lett 41:137 (10.1016/0009-2614(76)85265-7) / Chem Phys Lett by AC Legon (1976)
Bouteiller Y, Allavena M, Leclercq JM (1981) Chem Phys Lett 84:361 (10.1016/0009-2614(81)80364-8) / Chem Phys Lett by Y Bouteiller (1981)
Szczesniak MM, Scheiner S, Bouteiller Y (1984) J Chem Phys 81:5024 (10.1063/1.447488) / J Chem Phys by MM Szczesniak (1984)
Bevan JW, Kisiel Z, Legon AC, Millen DJ, Rogers SC (1980) Proc Roy Soc A372:441 (10.1098/rspa.1980.0121) / Proc Roy Soc by JW Bevan (1980)
Kollman PA, Allen LC (1970) J Chem Phys 52:5085 (10.1063/1.1672746) / J Chem Phys by PA Kollman (1970)
Cazzoli G, Favero PG, Lister DG (1985) Chem Phys Lett 117:543 (10.1016/0009-2614(85)80299-2) / Chem Phys Lett by G Cazzoli (1985)
Thomas RK (1975) Proc Roy Soc A344:579 (10.1098/rspa.1975.0120) / Proc Roy Soc by RK Thomas (1975)
Kollman PA, Allen LC (1970) J Am Chem Soc 93:4992 / J Am Chem Soc by PA Kollman (1970)

Dates

Type	When
Created	20 years, 9 months ago (Nov. 17, 2004, 11:38 a.m.)
Deposited	6 years, 4 months ago (April 4, 2019, 4:46 p.m.)
Indexed	1 month, 3 weeks ago (July 2, 2025, 1:30 p.m.)
Issued	39 years, 2 months ago (June 1, 1986)
Published	39 years, 2 months ago (June 1, 1986)
Published Print	39 years, 2 months ago (June 1, 1986)

Funders 0

None

BibTeX

@article{Somasundram_1986, title={Ab initio calculation for properties of hydrogen bonded complexes H3N?HCN, HCN?HCN, HCN?HF, H2O?HF}, volume={69}, ISSN={1432-2234}, url={http://dx.doi.org/10.1007/bf00526706}, DOI={10.1007/bf00526706}, number={5–6}, journal={Theoretica Chimica Acta}, publisher={Springer Science and Business Media LLC}, author={Somasundram, K. and Amos, R. D. and Handy, N. C.}, year={1986}, month=jun, pages={491–503} }

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