Ab initio potential energy surfaces and nonadiabatic couplings involved in Be4++H-2 electron rearrangement

被引：17

作者：

Errea, LF ^{[1
]}

Gorfinkiel, JD ^{[1
]}

Kryachko, ES ^{[1
]}

Macias, A ^{[1
]}

Mendez, L ^{[1
]}

Riera, A ^{[1
]}

机构：

[1] CSIC,INST ESTRUCT MAT,E-28006 MADRID,SPAIN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1997年 / 106卷 / 01期

关键词：

D O I：

10.1063/1.473033

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：

We present the main characteristics of the energy and coupling surfaces for the BeH24+ quasimolecule, that are relevant to the dynamics of electron capture in Be4+ + H-2 collisions in the 50 eV amu(-1) < E < 1 keV amu(-1) energy range. To construct the wave functions, we implemented a block-diagonalization method using the many electron description standard (MELD) program, which was recently modified to calculate nonadiabatic couplings. (C) 1997 American Institute of Physics.

引用

收藏

页码：172 / 181

页数：10

相关论文

共 39 条

[1] AB-INITIO CALCULATION OF NONADIABATIC COUPLINGS USING MELD [J].

CASTILLO, JF ;

ERREA, LF ;

MACIAS, A ;

MENDEZ, L ;

RIERA, A .

JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (06) :2113-2116

[2] THE CLASSICAL TRAJECTORY-SURFACE-HOPPING APPROACH TO CHARGE-TRANSFER PROCESSES [J].

CHAPMAN, S .

ADVANCES IN CHEMICAL PHYSICS, 1992, 82 :423-483

[3] A MODEL FOR REACTIVE NON-ADIABATIC TRANSITIONS - COMPARISON BETWEEN EXACT NUMERICAL AND APPROXIMATE ANALYTICAL RESULTS [J].

CHILD, MS ;

BAER, M .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (05) :2832-2838

[4]

Child MS., 1974, MOL COLLISION THEORY

[5]

COOPER IL, 1991, J PHYS B-AT MOL OPT, V24, P1517, DOI 10.1088/0953-4075/24/7/007

[6]

DAVIDSON ER, 1990, MOTECC MODERN TECHNI

[7] VIBRATIONAL POPULATIONS OF N2(B3-PI-G) AND CO(A3-PI) PRODUCED BY HE+ IMPACT ON N-2(X) AND CO(X) IN THE 200-1000 EV ENERGY-RANGE [J].

DHUICQ, D ;

BRENOT, JC ;

SIDIS, V .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1985, 18 (07) :1395-1407

[8]

DOMBROWSKI DE, 1994, NUCL FUSION, V5, P19

[9] CHARGE-EXCHANGE AND EXCITATION IN C3++H COLLISIONS .1. MOLECULAR CALCULATIONS [J].

ERREA, LF ;

HERRERO, B ;

MENDEZ, L ;

MO, O ;

RIERA, A .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1991, 24 (18) :4049-4060

[10] COMMON TRANSLATION FACTOR METHOD [J].

ERREA, LF ;

HAREL, C ;

JOUIN, H ;

MENDEZ, L ;

PONS, B ;

RIERA, A .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1994, 27 (16) :3603-3634

← 1 2 3 4 →