Quantum chemical calculation of the excited state potential energy surface of H2O+ using the CASSCF method

被引：0

作者：

Wang, J ^{[1
]}

Guo, YC ^{[1
]}

Yang, XH ^{[1
]}

Wu, SH ^{[1
]}

Liu, YY ^{[1
]}

Chen, YQ ^{[1
]}

机构：

[1] E China Normal Univ, Dept Phys, Key Lab Opt & Magnet Resonance Spect, Shanghai 200062, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 2004年 / 20卷 / 08期

关键词：

Quantum calculation; complete active space(CAS); molecular orbitals; potential energy surface; Gaussian; 98; program;

D O I：

10.3866/PKU.WHXB20040819

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The excited potential surface of H2O+ is calculated using CASSCF method with Gaussian98 program, and then fitted to an analytical expression. At the same time, the selections of the complete active space (CAS) and the basis sets are discussed during CASSCF calculation. The potential surface obtained agrees very well with the result from MRD-CI method.

引用

页码：877 / 881

页数：5

共 15 条

[1] PRACTICAL REMARKS ON THE SELECTION OF THE ACTIVE SPACE IN THE CAS-SCF WAVE-FUNCTION [J].

ANGLADA, JM ;

BOFILL, JM .

CHEMICAL PHYSICS LETTERS, 1995, 243 (1-2) :151-157

[2]

[Anonymous], EXPLORING CHEM ELECT

[3] INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION [J].

BUENKER, RJ ;

PEYERIMH.SD .

THEORETICA CHIMICA ACTA, 1974, 35 (01) :33-58

[4] ABINITIO TREATMENT OF THE RENNER-TELLER EFFECT FOR THE X2B1 AND A2A1 ELECTRONIC STATES OF NH-2 [J].

BUENKER, RJ ;

PERIC, M ;

PEYERIMHOFF, SD ;

MARIAN, R .

MOLECULAR PHYSICS, 1981, 43 (05) :987-1014

[5] OBSERVATION OF THE VISIBLE ABSORPTION-SPECTRUM OF H2O+ [J].

DAS, B ;

FARLEY, JW .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (12) :8809-8815

[6] The (A)over-tilde(2)A(1)-(X)over-tilde(2)B(1) transition of H2O+ in the near infrared region [J].

Huet, TR ;

Bachir, IH ;

Destombes, JL ;

Vervloet, M .

JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (15) :5645-5651

[7] A TREATMENT OF THE RENNER EFFECT USING THE MORBID HAMILTONIAN [J].

JENSEN, P ;

BRUMM, M ;

KRAEMER, WP ;

BUNKER, PR .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1995, 171 (01) :31-57

[8]

LAWLEY KP, 1987, AB INITIO METHODS QU, P339

[9] UHF NATURAL ORBITALS FOR DEFINING AND STARTING MC-SCF CALCULATIONS [J].

PULAY, P ;

HAMILTON, TP .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (08) :4926-4933

[10] A COMPLETE ACTIVE SPACE SCF METHOD (CASSCF) USING A DENSITY-MATRIX FORMULATED SUPER-CI APPROACH [J].

ROOS, BO ;

TAYLOR, PR ;

SIEGBAHN, PEM .

CHEMICAL PHYSICS, 1980, 48 (02) :157-173

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