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Works matching IS 00207608 AND DT 2002 AND VI 86 AND IP 6

Results: 4

1

Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation: Ab initio NO+MO/HF theory.

Published in:

International Journal of Quantum Chemistry, 2002, v. 86, n. 6, p. 511, doi. 10.1002/qua.1106

By:

Nakai, Hiromi

Publication type:

Article

2

Statistical mechanics of energy transfer in gas-surface scattering: A dynamical Lie algebraic approach.

Published in:

International Journal of Quantum Chemistry, 2002, v. 86, n. 6, p. 518, doi. 10.1002/qua.10036

By:

Guan, Daren;
Yi, Xizhang;
Meng, Qingtian;
Zheng, Yujun;
Wu, Jianzhong;
Sun, Jiazhong

Publication type:

Article

3

Comparative studies on the structures, infrared spectrum, and thermodynamic properties of phthalocyanine using ab initio Hartree-Fock and density functional theory methods.

Published in:

International Journal of Quantum Chemistry, 2002, v. 86, n. 6, p. 531, doi. 10.1002/qua.1112

By:

Gong, Xue Dong;
Xiao, He Ming;
Tian, He

Publication type:

Article

4

High level ab initio and density functional theory calculations of the dissociation energies, ionization energies, geometrical variations, and vibrational modes of ground and excited CO<sub>2</sub>, CO<sub>2</sub><sup>+</sup>, and CO<sub>2</sub><sup>2+</sup>

Published in:

International Journal of Quantum Chemistry, 2002, v. 86, n. 6, p. 541, doi. 10.1002/qua.10020

By:

Jalbout, Abraham F.

Publication type:

Article