Density functional studies of potential energy surfaces of SiOH - HSiO and PXH+ - HPX+ (X= F, Cl) systems

Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry

Volumn 39, Issue 1-3, 2000, Pages 75-79

  Rani, Sunita ^a   Ray, N K ^a  

^a UNIVERSITY OF DELHI   (India)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORIDE; FLUORINE; HYDROGEN; OXYGEN; SILICON;

ANALYTIC METHOD; ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL REACTION; DENSITY; ELECTRON SPIN RESONANCE; ENERGY TRANSFER; GEOMETRY; QUANTUM CHEMISTRY;

EID: 0033740595     PISSN: 03764710     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (29)

1. Seminario J M, Grodzicki M & Politzer P, Density functional methods in chemistry, edited by J K Labanowski & J W Andzelim (Springer, New York) 1991.
2. Parr R G & Yang W, Density functional theory of atoms and molecules, (Oxford University, New York) 1989.
3. Jones R O & Gunnarsson O, Rev mod Phys, 61(1989) 689.
4. Ziegler T, Chem Rev, 91(1991)651.
5. Abashkin Y, Russo N & Tuscano M, Int J quant Chem, 52(1994)1695.
6. Deng L & Ziegler T, Int J quant Chem, 52(1994)731.
7. Green W H, Int J quant Chem, 52(1994)837.
8. Deng L, Ziegler T & Fan L, J chem Phys, 99(1993)3823.
9. Kim K & Jordan K D, J phys Chem, 98(1994)10089.
10. Johnson B G, Gill P M W & Pople J A, J chem Phys, 98(1993)5612.
11. Qin Y & Wheeler R A, J Am chem Soc, 117(1995)6083.
12. Qin Y & Wheeler R A, J chem Phys, 102(1995)1689.
13. Shephard M J & Paddon-Row M N, J phys Chem, 99(1995)3101.
14. Bamzai A S & Deb B M, Rev mod Phys, 53(1981)95.
15. Seminario J M & Politzer P, Modern density functional theory: A tool for chemistry, (Elsevier Science, Amsterdam) (1995).
16. Tandon H C, Kaushik R & Ray N K, Proc Indian Natn Sci Acad, 63A(1997)345.
17. Tandon H C & Ray N K, Indian J Chem, 34A(1995)757.
18. Tandon H C & Ray N K, Indian J Chem, 35A(1996)421.
19. Tandon H C & Ray N K, J mol Struct(THEOCHEM), 367(1996)67.
20. Kaushik R & Ray N K, Indian J Chem, 36A(1997)252.
21. Rani S & Ray N K, Indian J Chem, 37A(1998)811.
22. Gaussian 94, Revision B 2, Frisch M J, Trucks G W, Schlegel H B, Gill P M W, Johnson B G, Robb M A, Cheeseman J R, Keith T, Petersson G A, Montgomery J A, Raghavachari K, Al-Laham M A, Zakrzewski V G, Oritz J V, Foresman J B, Cioslowski J, Stefanov B B, Nanayakara A, Challacombe M, Peng C Y, Ayala P Y, Chen W, Wong M W, Andres J L, Replogle E S, Gomperts R, Martin R L, Fox D G, Binkley J S, Defrees D J, Baker J, Stewart J P, Head-Gordon M, Gonzalez C & Pople J A (Gaussian, Inc, Pittsburgh, P A) 1995.
23. Becke A D, J chem Phys, 98(1993)5648.
24. Lee C, Yang W & Parr R G, Phys Rev, B37(1998)785.
25. Perdew J P & Wang Y, Phys Rev, B45(1992) 13244.
26. Yamaguchi Y, Xie Y, Kim S-J & Schaefer III H F, J chem Phys, 105(1996)1951.
27. Bader R F W, Atoms in molecules : A quantum theory, (Clarendon Press, Oxford) (1990).
28. Zee R J V, Ferrrante R F & Weltner W, J chem Phys, 83(1985)6181.
29. Lopez X, Ayerbe M, Ugalde J M & Cossio F P, J phys Chem, 99(1995)6812.